Details of the Drug

General Information of Drug (ID: DM5O2MJ)

Drug Name
NEUROKININ B
Synonyms
Neurokinin B; CHEMBL437797; CHEBI:80312; 86933-75-7; NKB; Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2; Neurokinin B (human, porcine); Tachykinin-3; AC1NSKET; GTPL2090; BDBM50079412; AKOS024456682; C16098; SR-05000014260; SR-05000014260-1; (NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2; Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2(Neurokinin B)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1210.4
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 38
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C55H79N13O14S2
IUPAC Name
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
InChIKey
NHXYSAFTNPANFK-HDMCBQFHSA-N
Cross-matching ID
PubChem CID
5311312
ChEBI ID
CHEMBL437797
TTD ID
D07NNN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuromedin-K receptor (TACR3) TTBPGLU NK3R_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neuromedin-K receptor (TACR3) DTT TACR3 3.59E-01 0.04 0.12
Neuromedin-K receptor (TACR3) DTT TACR3 5.19E-01 -4.10E-03 -0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2090).
2 The rational development of small molecule tachykinin NK3 receptor selective antagonists - the utilisation of a dipeptide chemical library in drug design, Bioorg. Med. Chem. Lett. 4(14):1679-1684 (1994).