hK2p01 derivative KLK2 inhibitor   Click here for help

GtoPdb Ligand ID: 8672

Comment: hK2p01 derivative KLK2 inhibitor is an 11 amino acid substrate competitive inhibitor with selectivity for human kallikrein-related peptidase 2 [1].
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)C)C)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(N)C)CCCN=C(N)N)Cc1ccccc1
Isomeric SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C)C)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)Cc1ccccc1
InChI InChI=1S/C59H82N16O11/c1-32(2)49(75-54(82)43(22-13-14-24-60)71-56(84)45(26-36-16-7-6-8-17-36)72-53(81)44(70-50(78)33(3)61)23-15-25-64-59(62)63)58(86)74-47(28-38-30-66-42-21-12-10-19-40(38)42)57(85)73-46(27-37-29-65-41-20-11-9-18-39(37)41)55(83)69-35(5)52(80)68-34(4)51(79)67-31-48(76)77/h6-12,16-21,29-30,32-35,43-47,49,65-66H,13-15,22-28,31,60-61H2,1-5H3,(H,67,79)(H,68,80)(H,69,83)(H,70,78)(H,71,84)(H,72,81)(H,73,85)(H,74,86)(H,75,82)(H,76,77)(H4,62,63,64)/t33-,34-,35-,43-,44-,45-,46-,47-,49-/m0/s1
InChI Key BVRWWHKWGPOKPN-NXOPMQQOSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL2171880
GtoPdb PubChem SID 252166872
PubChem CID 11700955
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