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BDBM150135

E3L006739
Internal ID: BDB006739
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006739/BDB006739.sdf
Basic Properties
Compound ID
E3L006739
Internal ID
BDB006739
Molecular formula
C23H22ClN7O2
Molecular weight
463.929000
Exact mass
463.152351
XLogP
3.7840
TPSA
88.6300
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 6900.00000000 nM
1 activity record(s) imported
InChIKey
ZUEZEQZVGBUYFN-UHFFFAOYSA-N
SMILES
Cc1nn(C(=O)N(C)C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM150135 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N,N,3-trimethyl-6-oxo-4H-pyrrolo[3,4-d]pyrazole-1-carboxamide (source_name) BDBM150135 (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:BDBM150135 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150135 Open - 10.7270/Q2NK3CRX
PubChem CID91826396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(=O)N(C)C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006739/BDB006739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006739/BDB006739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006739/BDB006739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006739/BDB006739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006739/BDB006739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150135 IC50 6900 nM Low DOI: 10.7270/Q2NK3CRX 1