Drug Information
| Drug General Information | Top | |||
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| Drug ID |
D07NNN
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| Former ID |
DNC004401
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| Drug Name |
NEUROKININ B
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| 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)
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
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Download2D MOL |
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| Formula |
C55H79N13O14S2
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| Canonical SMILES |
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N
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| 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
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| InChIKey |
NHXYSAFTNPANFK-HDMCBQFHSA-N
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| PubChem Compound ID | ||||
| PubChem Substance ID | ||||
| ChEBI ID |
CHEBI:80312
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| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Neuromedin-K receptor (TACR3) | Target Info | Inhibitor | [2] |
| KEGG Pathway | Calcium signaling pathway | |||
| Neuroactive ligand-receptor interaction | ||||
| Reactome | G alpha (q) signalling events | |||
| WikiPathways | Gastrin-CREB signalling pathway via PKC and MAPK | |||
| Peptide GPCRs | ||||
| GPCR ligand binding | ||||
| GPCR downstream signaling | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 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). | |||
| REF 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). | |||
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