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BDBM619549

E3L031007
Internal ID: BDB031007
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB031007/BDB031007.sdf
Basic Properties
Compound ID
E3L031007
Internal ID
BDB031007
Molecular formula
C22H25F3N7OP
Molecular weight
491.458000
Exact mass
491.181030
XLogP
3.8965
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
ZYKBBPJSUPHJJU-AWEZNQCLSA-N
SMILES
CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-n3cnc4c(P(C)(C)=O)c(C#N)ccc43)n2)CN1
Aliases
BDBM619549 (preferred) 4-dimethylphosphoryl-1-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzimidazole-5-carbonitrile (source_name) BDBM619549 (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:BDBM619549 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619549 Open - 10.7270/Q2TB1C2B
PubChem CID169876799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-n3cnc4c(P(C)(C)=O)c(C#N)ccc43)n2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031007/BDB031007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031007/BDB031007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031007/BDB031007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031007/BDB031007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031007/BDB031007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619549 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1