< Back to small molecule database

BDBM150104

E3L006709
Internal ID: BDB006709
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006709/BDB006709.sdf
Basic Properties
Compound ID
E3L006709
Internal ID
BDB006709
Molecular formula
C20H16F2N6O
Molecular weight
394.385000
Exact mass
394.135366
XLogP
3.4057
TPSA
79.1800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
UXOOYKGHOJVFQB-UHFFFAOYSA-N
SMILES
Cc1n[nH]c2c1C(c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM150104 (preferred) 4-(2,4-Difluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM150104 (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:BDBM150104 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150104 Open - 10.7270/Q2NK3CRX
PubChem CID91826365 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c2c1C(c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006709/BDB006709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006709/BDB006709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006709/BDB006709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006709/BDB006709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006709/BDB006709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150104 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1