< Back to small molecule database

BDBM50250908

E3L049887
Internal ID: BDB049887
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049887/BDB049887.sdf
Basic Properties
Compound ID
E3L049887
Internal ID
BDB049887
Molecular formula
C22H24F2N6O2
Molecular weight
442.470000
Exact mass
442.192880
XLogP
4.2639
TPSA
84.3100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 115.00000000 nM
3 activity record(s) imported
InChIKey
UKZJEJFIIFNBII-UHFFFAOYSA-N
SMILES
CNC(=O)Nc1cc(OC)cc(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
Aliases
BDBM50250908 (preferred) 1-[6-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methoxypyridin-2-yl]-3-methylurea (source_name) BDBM50250908 (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:BDBM50250908 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250908 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8; 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID132169030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1cc(OC)cc(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049887/BDB049887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049887/BDB049887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049887/BDB049887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049887/BDB049887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049887/BDB049887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250908 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250908 IC50 115 nM Moderate DOI: 10.7270/Q2BV7KP0 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250908 IC50 115 nM Moderate DOI: 10.7270/Q2BC42Q8 1