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21195

E3L066782
Internal ID: LIG001352
MGD Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/LIG001352/LIG001352.sdf
Basic Properties
Compound ID
E3L066782
Internal ID
LIG001352
Molecular formula
C23H22Cl2N4O3
Molecular weight
473.360000
Exact mass
472.106896
XLogP
4.5009
TPSA
93.0300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
RSQPNXBTPUXMQN-UHFFFAOYSA-N
SMILES
CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Aliases
21195 (preferred) BDBM59227 (source_id) MolGlueDB:136 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59227 medium
; target=CDK-activating kinase assembly factor MAT1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB136 Open -
BindingDB BDBM59227 Open - 10.1016/j.chembiol.2005.08.008 PMID: 16242653
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM59227 BDBM59227 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001352/LIG001352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001352/LIG001352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001352/LIG001352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001352/LIG001352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001352/LIG001352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CDK-activating kinase assembly factor MAT1
P51948
E3 ligase component 		BindingDB:BDBM59227 IC50 71 nM High DOI: 10.1016/j.chembiol.2005.08.008
PMID: 16242653 		1