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BDBM264444

E3L012431
Internal ID: BDB012431
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012431/BDB012431.sdf
Basic Properties
Compound ID
E3L012431
Internal ID
BDB012431
Molecular formula
C22H23ClN4O2
Molecular weight
410.905000
Exact mass
410.150954
XLogP
4.1827
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
ZQFOFTHJENGQKG-UHFFFAOYSA-N
SMILES
Cc1nn(C(C)C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM264444 (preferred) 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-isopropyl-3-methyl-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM264444 (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:BDBM264444 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264444 Open - 10.7270/Q27083FW
PubChem CID86343743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(C)C)c2c1C(=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/BDB012431/BDB012431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012431/BDB012431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012431/BDB012431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012431/BDB012431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012431/BDB012431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264444 IC50 1400 nM Low DOI: 10.7270/Q27083FW 1