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BDBM150045

E3L006658
Internal ID: BDB006658
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006658/BDB006658.sdf
Basic Properties
Compound ID
E3L006658
Internal ID
BDB006658
Molecular formula
C22H21ClN6O2
Molecular weight
436.903000
Exact mass
436.141452
XLogP
3.7454
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
MJNSUGCWCAGANT-UHFFFAOYSA-N
SMILES
CCc1nn(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(OC)c3nnc(C)n3c1)C2=O
Aliases
BDBM150045 (preferred) 4-(4-chlorophenyl)-3-ethyl-5-(8-methoxy-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-methyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150045 (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:BDBM150045 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150045 Open - 10.7270/Q2NK3CRX
PubChem CID86292966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nn(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(OC)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006658/BDB006658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006658/BDB006658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006658/BDB006658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006658/BDB006658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006658/BDB006658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150045 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1