< Back to small molecule database

Chem-US-00192

E3L013730
Internal ID: BDB013730
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013730/BDB013730.sdf
Basic Properties
Compound ID
E3L013730
Internal ID
BDB013730
Molecular formula
C19H23N5O
Molecular weight
337.427000
Exact mass
337.190260
XLogP
2.4318
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 19.00000000 nM
3 activity record(s) imported
InChIKey
OFKKYVMUDLMESU-DYVFJYSZSA-N
SMILES
C[C@@H](Nc1nn(C)c(=O)c2cccnc12)[C@@H](c1ccccc1)N(C)C
Aliases
BDBM311486 (preferred) Chem-US-00192 (source_name) BDBM311486 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM311486 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311486 Open - 10.7270/Q25M67T9; 10.1021/acs.jmedchem.6b01566; 10.1021/acs.jmedchem.9b00096 PMID: 28002667; 30998845
PubChem CID118928793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nn(C)c(=O)c2cccnc12)[C@@H](c1ccccc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013730/BDB013730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013730/BDB013730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013730/BDB013730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013730/BDB013730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013730/BDB013730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311486 IC50 19 nM High DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311486 IC50 19 nM High DOI: 10.7270/Q25M67T9 1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311486 IC50 19 nM High DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1