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BDBM150024

E3L006637
Internal ID: BDB006637
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006637/BDB006637.sdf
Basic Properties
Compound ID
E3L006637
Internal ID
BDB006637
Molecular formula
C25H22ClN5O2
Molecular weight
459.937000
Exact mass
459.146203
XLogP
4.2945
TPSA
73.0200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 920.00000000 nM
1 activity record(s) imported
InChIKey
RTFLOGJKYBGANO-UHFFFAOYSA-N
SMILES
Cc1ncccc1-n1nc2c(c1C)C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150024 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-2-(2-methylpyridin-3-yl)-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(2H)-one (source_name) BDBM150024 (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:BDBM150024 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150024 Open - 10.7270/Q2NK3CRX
PubChem CID86292589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-n1nc2c(c1C)C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006637/BDB006637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006637/BDB006637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006637/BDB006637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006637/BDB006637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006637/BDB006637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150024 IC50 920 nM Moderate DOI: 10.7270/Q2NK3CRX 1