Structure of PDB 8fe8 Chain A Binding Site BS01 |
| >8fe8 Chain A (length=556) Species: 11676 (Human immunodeficiency virus 1)
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MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTD
SQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSA |
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| Ligand ID | XRB |
| InChI | InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)/b5-4+ |
| InChIKey | MMKBLGUSICHJOZ-SNAWJCMRSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)/C=C/C#N | | OpenEye OEToolkits 2.0.7 | Cc1cc(cc(c1Oc2ccnc(n2)Nc3ccc(c(c3)C#N)N4CCN(CC4)S(=O)(=O)C)C)C=CC#N | | CACTVS 3.385 | Cc1cc(C=CC#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2 | | CACTVS 3.385 | Cc1cc(\C=C\C#N)cc(C)c1Oc2ccnc(Nc3ccc(N4CCN(CC4)[S](C)(=O)=O)c(c3)C#N)n2 | | ACDLabs 12.01 | O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c(C)cc(\C=C\C#N)cc3C)ccn2)cc1C#N |
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| Formula | C27 H27 N7 O3 S |
| Name | 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8fe8 Chain A Residue 601
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