Structure of PDB 3mjx Chain A Binding Site BS03 |
| >3mjx Chain A (length=690) Species: 44689 (Dictyostelium discoideum)
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NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGE
IVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPA
VFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEV
APHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAG
GVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAGFISGASI
QSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGPESFNYLN
QSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGILHLGNIK
FEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAGRDLVAQH
LNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIGVLDISGF
EIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINWTFIDFGL
DSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHFSKKNAKY
EEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFKDSSDNVV
TKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPHFVRCIIP
NNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIY |
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| Ligand ID | BIT |
| InChI | InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1 |
| InChIKey | LZAXPYOBKSJSEX-GOSISDBHSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccccc4 | | ACDLabs 10.04 | O=C2c4c(N=C3N(c1ccccc1)CCC23O)ccc(c4)C | | CACTVS 3.341 | Cc1ccc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccccc4 | | OpenEye OEToolkits 1.5.0 | Cc1ccc2c(c1)C(=O)C3(CCN(C3=N2)c4ccccc4)O | | OpenEye OEToolkits 1.5.0 | Cc1ccc2c(c1)C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O |
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| Formula | C18 H16 N2 O2 |
| Name | (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE;
(S)-BLEBBISTATIN;
(3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3,3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE |
| ChEMBL | CHEMBL1231358 |
| DrugBank | DB01944 |
| ZINC | ZINC000002526884
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| PDB chain | 3mjx Chain A Residue 902
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