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BDBM149970

E3L006591
Internal ID: BDB006591
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006591/BDB006591.sdf
Basic Properties
Compound ID
E3L006591
Internal ID
BDB006591
Molecular formula
C19H17ClN4O2
Molecular weight
368.824000
Exact mass
368.104003
XLogP
3.1284
TPSA
70.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3800.00000000 nM
1 activity record(s) imported
InChIKey
GXKIVKDALCGWBS-UHFFFAOYSA-N
SMILES
Cc1[nH]nc2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM149970 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM149970 (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:BDBM149970 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149970 Open - 10.7270/Q2NK3CRX
PubChem CID86292382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]nc2c1C(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/BDB006591/BDB006591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006591/BDB006591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006591/BDB006591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006591/BDB006591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006591/BDB006591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149970 IC50 3800 nM Low DOI: 10.7270/Q2NK3CRX 1