Structure of PDB 4eg6 Chain B Binding Site BS01 |
>4eg6 Chain B (length=515)
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GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVF ALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIR TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITWVSE ENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRA RATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDF NELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDR KKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARL NGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTA DHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYIT LEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRL GPAVEGEVLFSKRST |
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Ligand ID | 0P5 |
InChI | InChI=1S/C23H22ClN7O3/c1-33-14-6-7-18(15(24)10-14)34-22-11-19(29-23(30-22)31-9-8-25-21(32)13-31)26-12-20-27-16-4-2-3-5-17(16)28-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,32)(H,27,28)(H,26,29,30) |
InChIKey | CWWLCYZCSRQXMN-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4 | CACTVS 3.370 | COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1 | ACDLabs 12.01 | Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2)c3)N4CC(=O)NCC4 |
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Formula | C23 H22 Cl N7 O3 |
Name | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one |
ChEMBL | |
DrugBank | |
ZINC | ZINC000095921317
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PDB chain | 4eg6 Chain B Residue 906
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