Structure of PDB 3efl Chain A Binding Site BS01 |
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Ligand ID | 706 |
InChI | InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28) |
InChIKey | RAHBGWKEPAQNFF-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C | CACTVS 3.341 | CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12 | ACDLabs 10.04 | O=C(c2cccnc2NCc1ccncc1)Nc3ccc4c(c3)NCC4(C)C |
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Formula | C22 H23 N5 O |
Name | N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide |
ChEMBL | CHEMBL572881 |
DrugBank | DB05575 |
ZINC | ZINC000018710082
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PDB chain | 3efl Chain A Residue 501
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