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BDBM50512968

E3L058549
Internal ID: BDB058549
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058549/BDB058549.sdf
Basic Properties
Compound ID
E3L058549
Internal ID
BDB058549
Molecular formula
C20H25N5O2
Molecular weight
367.453000
Exact mass
367.200825
XLogP
2.1700
TPSA
75.1800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
ZMRCUARHLNGBGM-LSDHHAIUSA-N
SMILES
COc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
Aliases
BDBM50512968 (preferred) 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512968 (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:BDBM50512968 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512968 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155523656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058549/BDB058549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058549/BDB058549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058549/BDB058549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058549/BDB058549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058549/BDB058549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512968 IC50 32 nM High DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512968 Kd 106 nM Moderate DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1