General Information of the Compound
| Compound ID |
CP0074736
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| Compound Name |
(NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2
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| Synonyms |
(NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2
86933-75-7
AC1NSKET
AKOS024456682
Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2
Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2(Neurokinin B)
BDBM50079412
C16098
CHEBI:80312
CHEMBL437797
GTPL2090
NEUROKININ B
NKB
Neurokinin B
Neurokinin B (human, porcine)
SR-05000014260
SR-05000014260-1
Tachykinin-3
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| Structure |
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| Formula |
C55H79N13O14S2
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| Molecular Weight |
1210.448
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
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| 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
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| InChIKey |
NHXYSAFTNPANFK-HDMCBQFHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound