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]
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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: CHEBI:80312
TTD ID: D07NNN

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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).