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CR8

E3L065990
Internal ID: LIG000560
MGD Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/LIG000560/LIG000560.sdf
Basic Properties
Compound ID
E3L065990
Internal ID
LIG000560
Molecular formula
C24H29N7O
Molecular weight
431.544000
Exact mass
431.243359
XLogP
4.2641
TPSA
100.7800
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1769.00000000 nM
1 activity record(s) imported
InChIKey
HOCBJBNQIQQQGT-LJQANCHMSA-N
SMILES
CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
Aliases
CR8 (preferred) 1(CR8) (synonym) CR8 (synonym) 1(CR8) (source_name) CR8 (source_name) BDBM50154937 (source_id) MolGlueDB:204 (source_id) MolGlueDB:204 (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:BDBM50154937 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB204 Open -
BindingDB BDBM50154937 Open - 10.1021/acs.jmedchem.9b00189 PMID: 30943029
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50154937 BDBM50154937 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@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000560/LIG000560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000560/LIG000560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000560/LIG000560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000560/LIG000560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000560/LIG000560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50154937 IC50 1769 nM Low DOI: 10.1021/acs.jmedchem.9b00189
PMID: 30943029 		1