Structure of PDB 3koo Chain A Binding Site BS01 |
>3koo Chain A (length=545) Species: 9606 (Homo sapiens)
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RAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRL MKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINR PMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIES CQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILV QDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFV ELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPP EIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVR AVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSR TFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQ FKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQM SQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN |
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Ligand ID | 24D |
InChI | InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24) |
InChIKey | UZEPPAOAIDTLTK-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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CACTVS 3.352 | Clc1ccc(CNC(=O)N2CCC(CC2)Oc3ncccn3)c(Cl)c1 | OpenEye OEToolkits 1.7.0 | c1cnc(nc1)OC2CCN(CC2)C(=O)NCc3ccc(cc3Cl)Cl |
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Formula | C17 H18 Cl2 N4 O2 |
Name | N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide; 4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4-dichloro-benzylamide |
ChEMBL | CHEMBL589136 |
DrugBank | |
ZINC | ZINC000044460348
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PDB chain | 3koo Chain A Residue 556
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