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BDBM50200385

E3L048326
Internal ID: BDB048326
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q12830 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB048326/BDB048326.sdf
Basic Properties
Compound ID
E3L048326
Internal ID
BDB048326
Molecular formula
C14H16N4O
Molecular weight
256.309000
Exact mass
256.132411
XLogP
2.0579
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 620.00000000 nM
5 activity record(s) imported
InChIKey
ZXIJCVCJLDGJRX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1
Aliases
BDBM50200385 (preferred) 1-(3-Phenylazanyl-1,4,6,7-Tetrahydropyrazolo[4,3-C]pyridin-5-Yl)ethanone (source_name) BDBM50200385 (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:BDBM50200385 medium
; target=CREB-binding protein
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200385 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200385 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200385 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200385 Open - 10.1021/acs.jmedchem.6b01022; 10.1016/j.bmcl.2017.11.025 PMID: 27682507; 29169673
PubChem CID95828281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2[nH]nc(Nc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048326/BDB048326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048326/BDB048326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048326/BDB048326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048326/BDB048326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048326/BDB048326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200385 IC50 620 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200385 IC50 620 nM Moderate DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200385 IC50 740 nM Moderate DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50200385 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50200385 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1