Structure of PDB 4lsn Chain A Binding Site BS01 |
| >4lsn Chain A (length=549) Species: 11678 (Human immunodeficiency virus type 1 BH10)
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VPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISK
IGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAG
LKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVL
PQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHR
TKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEK
DSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEA
ELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNL
KTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWE
TWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRE
TKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDS
QYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV |
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| Ligand ID | 1YR |
| InChI | InChI=1S/C21H15BrClN3O4/c22-15-10-14(2-1-6-24)11-17(12-15)30-18-4-3-16(23)13-19(18)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+ |
| InChIKey | CDXBVRNWNVMMGU-OWOJBTEDSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Clc1ccc(Oc2cc(Br)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 | | OpenEye OEToolkits 1.7.6 | c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)C=CC#N | | OpenEye OEToolkits 1.7.6 | c1cc(c(cc1Cl)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Br)/C=C/C#N | | CACTVS 3.385 | Clc1ccc(Oc2cc(Br)cc(/C=C/C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 | | ACDLabs 12.01 | N#C\C=C\c3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Br)c3 |
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| Formula | C21 H15 Br Cl N3 O4 |
| Name | (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile;
(E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000095920677
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| PDB chain | 4lsn Chain A Residue 601
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