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BDBM55714

E3L003005
Internal ID: BDB003005
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003005/BDB003005.sdf
Basic Properties
Compound ID
E3L003005
Internal ID
BDB003005
Molecular formula
C21H18N2O6
Molecular weight
394.383000
Exact mass
394.116486
XLogP
3.6399
TPSA
114.8200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
UPJBGXIOQMQQJO-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1
Aliases
BDBM55714 (preferred) 3-{[3-(Ethoxycarbonyl)-6-(methoxycarbonyl)-4-quinolyl]amino}benzoic acid (source_name) BDBM55714 (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:BDBM55714 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM55714 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID1078352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003005/BDB003005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003005/BDB003005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003005/BDB003005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003005/BDB003005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003005/BDB003005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM55714 IC50 230 nM Moderate DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1