< Back to small molecule database

BDBM150001

E3L006614
Internal ID: BDB006614
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006614/BDB006614.sdf
Basic Properties
Compound ID
E3L006614
Internal ID
BDB006614
Molecular formula
C20H19ClN4O2
Molecular weight
382.851000
Exact mass
382.119654
XLogP
3.1388
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
LKHKHWRBQLPSBP-UHFFFAOYSA-N
SMILES
Cc1nn(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150001 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1,3-dimethyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150001 (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:BDBM150001 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150001 Open - 10.7270/Q2NK3CRX
PubChem CID86291998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006614/BDB006614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006614/BDB006614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006614/BDB006614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006614/BDB006614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006614/BDB006614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150001 IC50 6800 nM Low DOI: 10.7270/Q2NK3CRX 1