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BDBM50193097

E3L048004
Internal ID: BDB048004
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB048004/BDB048004.sdf
Basic Properties
Compound ID
E3L048004
Internal ID
BDB048004
Molecular formula
C26H36N6O
Molecular weight
448.615000
Exact mass
448.295060
XLogP
4.6454
TPSA
76.8900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 246.00000000 nM
1 activity record(s) imported
InChIKey
LHIUZPIDLZYPRL-MXVIHJGJSA-N
SMILES
CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC5CCOCC5)CC4)n3)ccc2nn1C
Aliases
BDBM50193097 (preferred) BDBM50193097 (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:BDBM50193097 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193097 Open - 10.1021/acs.jmedchem.6b00150 PMID: 27171036
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC5CCOCC5)CC4)n3)ccc2nn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048004/BDB048004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048004/BDB048004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048004/BDB048004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048004/BDB048004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048004/BDB048004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50193097 IC50 246 nM Moderate DOI: 10.1021/acs.jmedchem.6b00150
PMID: 27171036 		1