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BDBM150102

E3L006707
Internal ID: BDB006707
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006707/BDB006707.sdf
Basic Properties
Compound ID
E3L006707
Internal ID
BDB006707
Molecular formula
C21H20ClFN4O2
Molecular weight
414.868000
Exact mass
414.125882
XLogP
3.7608
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 630.00000000 nM
2 activity record(s) imported
InChIKey
YDFGIFLYGLMJSV-UHFFFAOYSA-N
SMILES
CCn1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1F
Aliases
BDBM150102 (preferred) 4-(4-chloro-2-fluorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150102 (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:BDBM150102 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150102 Open - 10.7270/Q2NK3CRX; 10.1021/acs.jmedchem.6b01761 PMID: 28195723
PubChem CID91826363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006707/BDB006707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006707/BDB006707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006707/BDB006707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006707/BDB006707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006707/BDB006707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150102 IC50 630 nM Moderate DOI: 10.7270/Q2NK3CRX 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150102 IC50 630 nM Moderate DOI: 10.1021/acs.jmedchem.6b01761
PMID: 28195723 		1