Structure of PDB 6unk Chain A Binding Site BS02 |
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Ligand ID | QE4 |
InChI | InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m0/s1 |
InChIKey | GBALYMNAVPEZPA-IGYGKHONSA-N |
SMILES | Software | SMILES |
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ACDLabs 12.01 | CC(OC(NC(CSC(Cc1ccccc1)C(=O)NCCc2cnccc2)Cc3cccc4c3cccc4)=O)(C)C | CACTVS 3.385 | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34 | OpenEye OEToolkits 2.0.7 | CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4 | CACTVS 3.385 | CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34 | OpenEye OEToolkits 2.0.7 | CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCc4cccnc4 |
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Formula | C34 H39 N3 O3 S |
Name | tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
ChEMBL | CHEMBL4640859 |
DrugBank | |
ZINC |
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PDB chain | 6unk Chain A Residue 602
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Molecular Function |
GO:0004497 |
monooxygenase activity |
GO:0005496 |
steroid binding |
GO:0005506 |
iron ion binding |
GO:0005515 |
protein binding |
GO:0008395 |
steroid hydroxylase activity |
GO:0008401 |
retinoic acid 4-hydroxylase activity |
GO:0016491 |
oxidoreductase activity |
GO:0016705 |
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
GO:0016712 |
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen |
GO:0019825 |
oxygen binding |
GO:0019899 |
enzyme binding |
GO:0020037 |
heme binding |
GO:0030343 |
vitamin D3 25-hydroxylase activity |
GO:0034875 |
caffeine oxidase activity |
GO:0046872 |
metal ion binding |
GO:0050591 |
quinine 3-monooxygenase activity |
GO:0050649 |
testosterone 6-beta-hydroxylase activity |
GO:0062181 |
1-alpha,25-dihydroxyvitamin D3 23-hydroxylase activity |
GO:0062187 |
anandamide 8,9 epoxidase activity |
GO:0062188 |
anandamide 11,12 epoxidase activity |
GO:0062189 |
anandamide 14,15 epoxidase activity |
GO:0070330 |
aromatase activity |
GO:0070576 |
vitamin D 24-hydroxylase activity |
GO:0101020 |
estrogen 16-alpha-hydroxylase activity |
GO:0101021 |
estrogen 2-hydroxylase activity |
GO:0102320 |
1,8-cineole 2-exo-monooxygenase activity |
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