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BDBM150049

E3L006662
Internal ID: BDB006662
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006662/BDB006662.sdf
Basic Properties
Compound ID
E3L006662
Internal ID
BDB006662
Molecular formula
C25H21ClN8O2
Molecular weight
500.950000
Exact mass
500.147600
XLogP
3.9726
TPSA
103.8500
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
DHQSSAHSRGVRJY-UHFFFAOYSA-N
SMILES
COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnn(C)c3n1)C2c1ccc(Cl)cc1
Aliases
BDBM150049 (preferred) 4-(4-chlorophenyl)-5-(3,7-dimethyl-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)-1-(2-methoxypyridin-3-yl)-3-methyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150049 (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:BDBM150049 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150049 Open - 10.7270/Q2NK3CRX
PubChem CID86292969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnn(C)c3n1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006662/BDB006662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006662/BDB006662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006662/BDB006662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006662/BDB006662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006662/BDB006662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150049 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1