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BDBM149981

E3L006597
Internal ID: BDB006597
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006597/BDB006597.sdf
Basic Properties
Compound ID
E3L006597
Internal ID
BDB006597
Molecular formula
C20H16Cl2N4O2
Molecular weight
415.280000
Exact mass
414.065031
XLogP
3.9733
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 960.00000000 nM
2 activity record(s) imported
InChIKey
RQSRLTLIMDDPDM-UHFFFAOYSA-N
SMILES
Cn1cc(N2C(=O)c3nn(C4CC4)cc3C2c2ccc(Cl)cc2)cc(Cl)c1=O
Aliases
BDBM149981 (preferred) 5-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-(4-chlorophenyl)-2-cyclopropyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one (source_name) BDBM149981 (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:BDBM149981 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149981 Open - 10.7270/Q2NK3CRX
PubChem CID86294282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(N2C(=O)c3nn(C4CC4)cc3C2c2ccc(Cl)cc2)cc(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006597/BDB006597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006597/BDB006597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006597/BDB006597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006597/BDB006597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006597/BDB006597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149981 IC50 960 nM Moderate DOI: 10.7270/Q2NK3CRX 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149981 IC50 1200 nM Low DOI: 10.7270/Q2NK3CRX 1