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BDBM50200440

E3L048379
Internal ID: BDB048379
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048379/BDB048379.sdf
Basic Properties
Compound ID
E3L048379
Internal ID
BDB048379
Molecular formula
C16H18N4O3
Molecular weight
314.345000
Exact mass
314.137890
XLogP
1.8445
TPSA
87.3200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
FTTXUZIHQYKOBF-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(Nc2n[nH]c3c2CN(C(C)=O)CC3)c1
Aliases
BDBM50200440 (preferred) methyl 3-((5-acetyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl) amino)benzoate (source_name) BDBM50200440 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200440 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200440 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200440 Open - 10.1021/acs.jmedchem.6b01022 PMID: 27682507
PubChem CID121365398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(Nc2n[nH]c3c2CN(C(C)=O)CC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048379/BDB048379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048379/BDB048379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048379/BDB048379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048379/BDB048379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048379/BDB048379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200440 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200440 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1