Details of the Drug

General Information of Drug (ID: DMUNK59)

Drug Name
Bafilomycin A1
Synonyms
bafilomycin A1; 88899-55-2; MFCD06795130; CHEMBL290814; CHEBI:22689; (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one; Bafilomycin; NSC381866; Bafilomycin A1/; Hygrolidin, 21-O-de(3-carboxy-1-oxo-2-propenyl)-2-demethyl-2-methoxy-24-methyl-; Bafilomycin A1 from Streptomyces griseus; BSPBio_001470; MEGxm0_000385; SCHEMBL13775181; ACon0_000813; HMS3402J12; Bafilomycin A1 Ready Made Solution; ABP000610; BDBM50064186; AKOS030213158; ZINC169647947; DB06733; MCULE-2359469972; NCGC00163426-02; (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one; Q4841341; (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(1S,2R,3S)-3-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyl-tetrahydropyran-2-yl]-2-hydroxy-1-methyl-butyl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
Indication
Disease Entry ICD 11 Status REF
B-cell acute lymphoblastic leukaemia 2B33.3 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 622.8
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C35H58O9
IUPAC Name
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
Canonical SMILES
C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C
InChI
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1
InChIKey
XDHNQDDQEHDUTM-JQWOJBOSSA-N
Cross-matching ID
PubChem CID
6436223
ChEBI ID
CHEBI:22689
CAS Number
88899-55-2
DrugBank ID
DB06733
TTD ID
D4VBY6
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vacuolar-type proton ATPase (v-ATPase) TTTK3BH NOUNIPROTAC Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Albumin (ALB) OTVMM513 ALBU_HUMAN Protein Interaction/Cellular Processes [3]
Apoptotic protease-activating factor 1 (APAF1) OTJWIVY0 APAF_HUMAN Gene/Protein Processing [4]
BCL2/adenovirus E1B 19 kDa protein-interacting protein 3 (BNIP3) OT4SO7J4 BNIP3_HUMAN Gene/Protein Processing [5]
BH3-interacting domain death agonist (BID) OTOSHSHU BID_HUMAN Protein Interaction/Cellular Processes [6]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [5]
Caspase-4 (CASP4) OTVQTV1L CASP4_HUMAN Gene/Protein Processing [7]
Caspase-7 (CASP7) OTAPJ040 CASP7_HUMAN Gene/Protein Processing [5]
Cathepsin D (CTSD) OTQZ36F3 CATD_HUMAN Protein Interaction/Cellular Processes [8]
Gap junction alpha-1 protein (GJA1) OTT94MKL CXA1_HUMAN Gene/Protein Processing [9]
Heme oxygenase 1 (HMOX1) OTC1W6UX HMOX1_HUMAN Gene/Protein Processing [10]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Experimental Cancer Drug Sensitivity Information

Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Autonomic Ganglia Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SK-N-BE(2) CTRP2 -5.2819 -0.0666 -6.1207 27.4397
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Biliary Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SNU-245 CTRP2 -2.465 1.0928 -3.7209 10.7398
Cancer Drug Sensitivity Data Curated from 5 Cell Line(s) in Bone Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Hs 888.T CTRP2 -6.2312 -0.9212 -6.8545 32.8489
SK-ES-1 CTRP2 -6.227 -4.0799 -6.244 30.8862
SaOS-2 CTRP2 -1.3879 6.6629 -5.5557 15.8455
Hs 822.T CTRP2 -1.2438 8.2145 -6.2133 17.9215
G-292 clone A141B1 CTRP2 5.474 24.5151 -9.3369 16.7886
Cancer Drug Sensitivity Data Curated from 36 Cell Line(s) in Breast Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
MDA-MB-453 CTRP2 -8.4671 -3.2575 -8.7154 46.1005
MDA-MB-361 CTRP2 -8.2683 -3.4293 -8.4718 44.7937
T-47D CTRP2 -5.8869 -3.1626 -5.9627 28.8185
BT-474 CTRP2 -5.6782 -4.7479 -5.6783 27.1736
SK-BR-3 CTRP2 -5.2809 -1.5231 -5.6383 25.7638
AU565 CTRP2 -4.7727 1.3463 -6.1503 26.0286
Hs 578Bst CTRP2 -4.6094 0.5786 -5.6579 23.8326
MDA-MB-415 CTRP2 -2.4018 3.3946 -4.793 14.9766
BT 416 CTRP2 -8.0352 -7.4425 -8.0352 42.8757
BT 245 CTRP2 -7.9246 -6.6068 -7.9246 42.139
BT 440 CTRP2 -7.9193 -7.2511 -7.9193 42.104
BT 286 CTRP2 -7.8642 -4.0823 -7.9523 41.9626
BT 231 CTRP2 -7.8451 -6.7258 -7.8451 41.6093
BT 159 CTRP2 -7.811 -7.0914 -7.811 41.3824
BT 232 CTRP2 -7.2556 -1.0282 -7.9371 39.4045
BT 504 CTRP2 -7.0335 -5.7631 -7.0336 36.2028
BT 482 CTRP2 -6.9894 -1.7306 -7.4464 37.2197
BT147 CTRP2 -6.6748 -1.8964 -7.0602 35.0036
BT 428 CTRP2 -6.637 -2.8483 -6.8134 34.1282
BT 359 CTRP2 -6.6235 -1.8615 -7.0131 34.6838
BT 239 CTRP2 -6.5676 -4.061 -6.5965 33.194
BT 422 CTRP2 -6.4912 -1.6096 -6.9351 33.9871
BT 172 CTRP2 -6.3889 -1.2187 -6.935 33.6301
BT 333 CTRP2 -5.983 -0.5166 -6.7174 31.6002
BT 328 CTRP2 -5.8776 -0.9946 -6.4465 30.3999
BT 340 CTRP2 -5.6842 -0.5438 -6.3844 29.5739
BT 139 CTRP2 -5.5851 -2.3668 -5.7662 27.1696
BT 228 CTRP2 -4.8179 -0.9421 -5.3111 23.1842
BT 330 CTRP2 -4.4796 2.5245 -6.3715 25.9441
BT 271 CTRP2 -4.2977 4.4086 -7.0684 27.6319
BT 131 CTRP2 -4.103 3.4735 -6.4369 25.1415
BT 248 CTRP2 -3.9943 2.1062 -5.6935 22.2721
BT 187 CTRP2 -2.9053 1.6792 -4.4229 14.635
BT 320 CTRP2 -2.4001 4.4265 -5.3032 16.973
BT 216 CTRP2 -1.4252 8.242 -6.3757 18.8275
BT 444 CTRP2 0.816 2.029 -1.9856 0.046
⏷ Show the Full List of 36 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 6 Cell Line(s) in Central Nervous System Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
KG-1-C CTRP2 -8.1924 -1.5747 -8.8013 44.8633
SF268 CTRP2 -8.0588 -6.4924 -8.059 43.0338
SF539 CTRP2 -7.4162 -6.2191 -7.4162 38.7522
42-MG-BA CTRP2 -5.9616 -1.8997 -6.2815 30.134
U-251MG CTRP2 -1.6926 5.1298 -5.0421 14.4824
SNB-75 CTRP2 -1.1647 6.4626 -5.2741 14.3585
⏷ Show the Full List of 6 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 2 Cell Line(s) in Endometrium Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
MFE-296 CTRP2 -4.0415 0.3353 -4.9615 19.6603
HEC-1-A CTRP2 -0.8001 6.6116 -5.0593 12.8653
Cancer Drug Sensitivity Data Curated from 12 Cell Line(s) in Haematopoietic And Lymphoid Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
NU-DHL-1 CTRP2 -9.0198 -6.1483 -9.0287 49.4389
SEM CTRP2 -8.6061 -7.3777 -8.6061 46.6792
JJN-3 CTRP2 -8.0263 -6.0084 -8.028 42.8217
KMS-20 CTRP2 -7.0312 -6.3581 -7.0312 36.1868
L-428 CTRP2 -6.7354 -4.1679 -6.7639 34.3102
M-07e CTRP2 -6.7018 -5.3084 -6.7022 33.9938
HuT 78 CTRP2 -6.3545 3.6522 -8.7819 37.7943
AML-193 CTRP2 -6.0798 -1.8242 -6.4295 31.0101
F-36P CTRP2 -5.9461 -3.4958 -5.9904 29.1064
Kasumi-2 CTRP2 -5.75 -3.2291 -5.81 27.8531
OCI-AML-5 CTRP2 -5.7095 -4.8299 -5.7095 27.3819
U266B1 CTRP2 -4.2728 -1.2352 -4.624 19.053
⏷ Show the Full List of 12 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Kidney Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
UO-31 CTRP2 -7.9821 -7.2584 -7.9821 42.5221
KMRC-3 CTRP2 -6.3057 3.2855 -8.5715 37.2472
TUHR14TKB CTRP2 0.297 10.2504 -6.0278 24.2417
RCC10RGB CTRP2 1.4728 13.5265 -6.7801 15.1848
Cancer Drug Sensitivity Data Curated from 6 Cell Line(s) in Large Intestine Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SNU-1033 CTRP2 -10.2313 0.0802 -11.5265 54.9696
T84 CTRP2 -7.4846 -5.3214 -7.4896 39.2235
HCT 8 CTRP2 -7.251 -3.7559 -7.3396 37.9208
SNU-C4 CTRP2 -6.7713 -2.9368 -6.9428 34.9995
COLO 320 CTRP2 -6.4019 -0.6171 -7.1382 34.2586
NCI-H747 CTRP2 -5.5033 -0.8138 -6.0976 28.047
⏷ Show the Full List of 6 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 14 Cell Line(s) in Lung Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HOP-62 CTRP2 -8.8578 -7.9056 -8.8578 48.3559
DMS 53 CTRP2 -7.7831 -6.64 -7.7831 41.1963
EKVX CTRP2 -7.3835 -3.3725 -7.531 38.9579
HOP-92 CTRP2 -6.3571 12.9309 -13.1303 53.5462
NCI-H1694 CTRP2 -6.0242 -3.7468 -6.0529 29.5742
HCC2935 CTRP2 -5.672 -1.765 -5.9998 28.2486
NCI-H1793 CTRP2 -5.5162 1.0949 -6.8234 30.4218
DMS 114 CTRP2 -5.181 -0.7578 -5.7666 25.9069
DMS 454 CTRP2 -5.1122 -1.0172 -5.6065 25.1321
NCI-H1651 CTRP2 -3.4631 3.8254 -5.9873 21.9703
HCC1438 CTRP2 -3.1922 3.204 -5.4302 19.2728
KNS-62 CTRP2 -1.9601 4.2146 -4.8123 14.1156
Calu-1 CTRP2 -1.1466 5.8845 -4.9711 13.1528
NCI-H1563 CTRP2 -0.5852 7.8105 -5.4882 14.1086
⏷ Show the Full List of 14 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 10 Cell Line(s) in Soft Tissue Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Yamato-SS CTRP2 -6.9358 -2.4858 -7.2073 36.3732
Aska-SS CTRP2 -5.8424 -1.0794 -6.3817 30.0749
KYM-1 CTRP2 -7.9192 -6.9642 -7.9192 42.1033
BT-12 CTRP2 -6.9437 -5.6195 -6.9439 35.6049
BT-16 CTRP2 -6.7274 -5.3558 -6.7277 34.1641
A-204 CTRP2 -6.4503 -3.0231 -6.5836 32.7549
Tm87-16 CTRP2 -6.3307 -4.4952 -6.3365 31.5397
TTC-709 CTRP2 -6.2565 -0.1359 -7.1453 33.7758
SW982 CTRP2 -5.4937 -1.9137 -5.7678 26.8834
GCT CTRP2 -1.9599 3.5018 -4.4564 12.6774
⏷ Show the Full List of 10 Cancer Drug Sensitivity Data of This Drug
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Ovary Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
2004 CTRP2 -6.8834 -1.6087 -7.3634 36.6053
OC 314 CTRP2 -7.7032 -4.0001 -7.791 40.9034
OVCAR-5 CTRP2 -6.6134 -0.1502 -7.5259 36.0336
COV434 CTRP2 -6.4884 -4.5756 -6.4947 32.5921
Cancer Drug Sensitivity Data Curated from 1 Cell Line(s) in Thigh Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
SYO-1 CTRP2 -6.8814 -4.5489 -6.8959 35.2368
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Oesophagus Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
KYSE-30 CTRP2 -7.8783 -7.4125 -7.8783 41.8306
KYSE-510 CTRP2 -7.6329 -5.8643 -7.6338 40.1983
TE-14 CTRP2 -6.1468 -2.5347 -6.3416 30.9446
KYSE-150 CTRP2 0.7872 8.1953 -4.679 8.8693
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Pancreas Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Hs 766T CTRP2 -5.8047 12.7995 -12.5463 40.9429
Capan-2 CTRP2 -5.6604 -1.7348 -5.995 28.1954
Panc 10.05 CTRP2 -5.5195 0.8241 -6.7178 30.1101
Panc 08.13 CTRP2 -4.6856 0.7606 -5.8128 24.6044
Cancer Drug Sensitivity Data Curated from 3 Cell Line(s) in Skin Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
Hs 940.T CTRP2 -6.9039 -2.573 -7.1545 36.1051
IGR-37 CTRP2 -6.1702 -4.5155 -6.1737 30.4626
Hs 688(A).T CTRP2 -5.6846 2.7842 -7.7139 33.3891
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Stomach Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
HGC-27 CTRP2 -7.3441 -5.4792 -7.346 38.2778
SNU-216 CTRP2 -7.2492 -0.2675 -8.1743 39.8601
SNU-601 CTRP2 -7.1708 -4.2988 -7.2072 74.5398
KE-39 CTRP2 -4.3703 5.9858 -7.8918 30.0755
Cancer Drug Sensitivity Data Curated from 4 Cell Line(s) in Upper Aerodigestive Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
CAL-33 CTRP2 -10.0521 2.4089 -12.1615 53.6525
BICR 16 CTRP2 -1.8387 3.8743 -4.5381 12.7628
SCC-4 CTRP2 0.4125 4.1355 -3.0144 3.0044
BICR 56 CTRP2 0.616 5.2056 -11.043 0.2163
Cancer Drug Sensitivity Data Curated from 2 Cell Line(s) in Urinary Tract Tissue
Cell Line Original Dataset IC50 IC90 EC50 AUC
U-BLC1 CTRP2 -7.3088 -5.3964 -7.3113 38.0446
KMBC-2 CTRP2 -0.2016 7.7179 -5.1507 12.1849

References

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