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BDBM50269912

E3L050528
Internal ID: BDB050528
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050528/BDB050528.sdf
Basic Properties
Compound ID
E3L050528
Internal ID
BDB050528
Molecular formula
C28H35F2N7O2
Molecular weight
539.631000
Exact mass
539.282030
XLogP
4.6967
TPSA
71.6600
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 310.00000000 nM
2 activity record(s) imported
InChIKey
JJYJXZODNWHHKA-UHFFFAOYSA-N
SMILES
CN(C)C(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
Aliases
BDBM50269912 (preferred) 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,N-dimethyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (source_name) BDBM50269912 (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:BDBM50269912 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269912 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
PubChem CID137656667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050528/BDB050528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050528/BDB050528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050528/BDB050528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050528/BDB050528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050528/BDB050528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269912 IC50 310 nM Moderate DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269912 IC50 3700 nM Low DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1