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BDBM150130

E3L006734
Internal ID: BDB006734
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006734/BDB006734.sdf
Basic Properties
Compound ID
E3L006734
Internal ID
BDB006734
Molecular formula
C23H22ClN7O2
Molecular weight
463.929000
Exact mass
463.152351
XLogP
3.7009
TPSA
103.5700
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
SAJVWIFFPNLZRK-HXUWFJFHSA-N
SMILES
COCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(N)c3nnc(C)n3c1)C2=O
Aliases
BDBM150130 (preferred) (4R)-5-(8-amino-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-4-(4-chlorophenyl)-1-cyclopropyl-3-(methoxymethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150130 (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:BDBM150130 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150130 Open - 10.7270/Q2NK3CRX
PubChem CID91826391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(N)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006734/BDB006734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006734/BDB006734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006734/BDB006734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006734/BDB006734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006734/BDB006734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150130 IC50 11000 nM Low DOI: 10.7270/Q2NK3CRX 1