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BDBM318864

E3L014125
Internal ID: BDB014125
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014125/BDB014125.sdf
Basic Properties
Compound ID
E3L014125
Internal ID
BDB014125
Molecular formula
C22H20ClN7O
Molecular weight
433.903000
Exact mass
433.141786
XLogP
3.6340
TPSA
94.3400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
FRDVUWTYVBTBSE-UHFFFAOYSA-N
SMILES
Cc1nnc2c(N)cc(N3C(=O)c4c(C5CC5)nn(C)c4C3c3ccc(Cl)cc3)cn12
Aliases
BDBM318864 (preferred) 5-(8-amino-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(4-chlorophenyl)-3-cyclopropyl-1-methyl-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM318864 (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:BDBM318864 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318864 Open - 10.7270/Q28S4S02
PubChem CID86293560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2c(N)cc(N3C(=O)c4c(C5CC5)nn(C)c4C3c3ccc(Cl)cc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014125/BDB014125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014125/BDB014125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014125/BDB014125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014125/BDB014125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014125/BDB014125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318864 IC50 3700 nM Low DOI: 10.7270/Q28S4S02 1