Structure of PDB 4ctp Chain B Binding Site BS05 |
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Ligand ID | 2IK |
InChI | InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m0/s1 |
InChIKey | HPGDXHOKQNTRIC-FQEVSTJZSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | Cc1cc(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)N | CACTVS 3.385 | Cc1cc(N)nc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1 | CACTVS 3.385 | Cc1cc(N)nc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1 | OpenEye OEToolkits 1.7.6 | Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N | ACDLabs 12.01 | n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C |
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Formula | C22 H27 N5 |
Name | 6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine |
ChEMBL | CHEMBL3262017 |
DrugBank | |
ZINC | ZINC000098208179
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PDB chain | 4ctp Chain B Residue 800
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