< Back to small molecule database

BDBM645375

E3L032008
Internal ID: BDB032008
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB032008/BDB032008.sdf
Basic Properties
Compound ID
E3L032008
Internal ID
BDB032008
Molecular formula
C28H35N3O6
Molecular weight
509.603000
Exact mass
509.252586
XLogP
4.4099
TPSA
117.2000
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
HMHPLQATEMXHAU-LOJFUVEFSA-N
SMILES
COC(=O)[C@@H]1CCC[C@@H](Nc2ccc3c(c2NC(=O)[C@H](O)c2ccccc2)CC[C@H](C)N3C(=O)OC)C1
Aliases
BDBM645375 (preferred) Synthesis of (1R,3R)-3-[(7S)-2-[(R)-hydroxy(phenyl)methyl]-6-(methoxycarbonyl)-7-methyl-3H,6H,7H,8H,9H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (source_name) BDBM645375 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM645375 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM645375 Open - 10.7270/Q26W9G7S
PubChem CID138478857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H]1CCC[C@@H](Nc2ccc3c(c2NC(=O)[C@H](O)c2ccccc2)CC[C@H](C)N3C(=O)OC)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032008/BDB032008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032008/BDB032008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032008/BDB032008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032008/BDB032008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032008/BDB032008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM645375 IC50 <10 nM Very high DOI: 10.7270/Q26W9G7S 1