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BDBM340659

E3L014861
Internal ID: BDB014861
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014861/BDB014861.sdf
Basic Properties
Compound ID
E3L014861
Internal ID
BDB014861
Molecular formula
C22H29N7O
Molecular weight
407.522000
Exact mass
407.243359
XLogP
2.4934
TPSA
71.2200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
IEKLIPQVNVOPET-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CCN(C)C)c4)cc3)nn2C)C1
Aliases
BDBM340659 (preferred) 1-[3-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM340659 (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:BDBM340659 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340659 Open - 10.7270/Q23N25G6
PubChem CID121365508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(CCN(C)C)c4)cc3)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014861/BDB014861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014861/BDB014861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014861/BDB014861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014861/BDB014861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014861/BDB014861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340659 IC50 120 nM Moderate DOI: 10.7270/Q23N25G6 1