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BDBM149977

E3L006593
Internal ID: BDB006593
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006593/BDB006593.sdf
Basic Properties
Compound ID
E3L006593
Internal ID
BDB006593
Molecular formula
C21H17ClN4O2
Molecular weight
392.846000
Exact mass
392.104003
XLogP
4.5813
TPSA
64.1600
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
KKNOUVNOCNNTDD-UHFFFAOYSA-N
SMILES
Cc1noc2ccc(N3C(=O)c4nn(C)c(C)c4C3c3ccc(Cl)cc3)cc12
Aliases
BDBM149977 (preferred) 4-(4-chlorophenyl)-2,3-dimethyl-5-(3-methylbenzo[d]isoxazol-5-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one (source_name) BDBM149977 (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:BDBM149977 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149977 Open - 10.7270/Q2NK3CRX
PubChem CID86294278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc2ccc(N3C(=O)c4nn(C)c(C)c4C3c3ccc(Cl)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006593/BDB006593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006593/BDB006593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006593/BDB006593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006593/BDB006593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006593/BDB006593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149977 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1