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BDBM150027

E3L006640
Internal ID: BDB006640
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006640/BDB006640.sdf
Basic Properties
Compound ID
E3L006640
Internal ID
BDB006640
Molecular formula
C24H23ClN6O2
Molecular weight
462.941000
Exact mass
462.157102
XLogP
4.5433
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
ZKVURPUQVABYSC-UHFFFAOYSA-N
SMILES
CCc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(OC)c3nnc(C)n3c1)C2=O
Aliases
BDBM150027 (preferred) 4-(4-chlorophenyl)-1-cyclopropyl-3-ethyl-5-(8-methoxy-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150027 (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:BDBM150027 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150027 Open - 10.7270/Q2NK3CRX
PubChem CID86293723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nn(C2CC2)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/BDB006640/BDB006640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006640/BDB006640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006640/BDB006640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006640/BDB006640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006640/BDB006640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150027 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1