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BDBM150012

E3L006625
Internal ID: BDB006625
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006625/BDB006625.sdf
Basic Properties
Compound ID
E3L006625
Internal ID
BDB006625
Molecular formula
C23H23ClN4O2
Molecular weight
422.916000
Exact mass
422.150954
XLogP
4.1907
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 950.00000000 nM
1 activity record(s) imported
InChIKey
WYUJMOVTXOPUEX-UHFFFAOYSA-N
SMILES
CCc1c2c(nn1C1CC1)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM150012 (preferred) 4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-ethyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one (source_name) BDBM150012 (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:BDBM150012 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150012 Open - 10.7270/Q2NK3CRX
PubChem CID86292388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c2c(nn1C1CC1)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006625/BDB006625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006625/BDB006625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006625/BDB006625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006625/BDB006625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006625/BDB006625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150012 IC50 950 nM Moderate DOI: 10.7270/Q2NK3CRX 1