< Back to small molecule database

BDBM340506

E3L014723
Internal ID: BDB014723
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014723/BDB014723.sdf
Basic Properties
Compound ID
E3L014723
Internal ID
BDB014723
Molecular formula
C22H25FN6O
Molecular weight
408.481000
Exact mass
408.207388
XLogP
3.4809
TPSA
67.9800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
FVMIJVRVBFCVPU-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC2CC2)C1
Aliases
BDBM340506 (preferred) 1-[1-(cyclopropylmethyl)-3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM340506 (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:BDBM340506 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340506 Open - 10.7270/Q23N25G6
PubChem CID121372678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3F)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014723/BDB014723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014723/BDB014723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014723/BDB014723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014723/BDB014723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014723/BDB014723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340506 IC50 40 nM High DOI: 10.7270/Q23N25G6 1