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BDBM149978

E3L006594
Internal ID: BDB006594
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006594/BDB006594.sdf
Basic Properties
Compound ID
E3L006594
Internal ID
BDB006594
Molecular formula
C21H19ClN4O2
Molecular weight
394.862000
Exact mass
394.119654
XLogP
3.6283
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
MWVVALQFXSOQLF-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(cnn3C3CC3)C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM149978 (preferred) 4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM149978 (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:BDBM149978 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149978 Open - 10.7270/Q2NK3CRX
PubChem CID86294279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(cnn3C3CC3)C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006594/BDB006594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006594/BDB006594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006594/BDB006594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006594/BDB006594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006594/BDB006594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149978 IC50 5200 nM Low DOI: 10.7270/Q2NK3CRX 1