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BDBM50250907

E3L049886
Internal ID: BDB049886
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049886/BDB049886.sdf
Basic Properties
Compound ID
E3L049886
Internal ID
BDB049886
Molecular formula
C24H24F2N4O
Molecular weight
422.479000
Exact mass
422.191818
XLogP
5.0180
TPSA
41.3700
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 33.00000000 nM
3 activity record(s) imported
InChIKey
RKBUWZDAGOVIBD-UHFFFAOYSA-N
SMILES
CN1C(=O)CCc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21
Aliases
BDBM50250907 (preferred) 7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one (source_name) BDBM50250907 (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:BDBM50250907 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250907 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8; 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID132181717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049886/BDB049886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049886/BDB049886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049886/BDB049886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049886/BDB049886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049886/BDB049886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250907 IC50 38 nM High DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250907 IC50 33 nM High DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250907 IC50 33 nM High DOI: 10.7270/Q2BV7KP0 1