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BDBM619542

E3L031000
Internal ID: BDB031000
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB031000/BDB031000.sdf
Basic Properties
Compound ID
E3L031000
Internal ID
BDB031000
Molecular formula
C27H34F3N6O2P
Molecular weight
562.577000
Exact mass
562.243296
XLogP
5.3511
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 50.00000000 nM
1 activity record(s) imported
InChIKey
FEPWTKABORZORY-INIZCTEOSA-N
SMILES
CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(N5CCCCC5=O)ccc34)n2)CN1
Aliases
BDBM619542 (preferred) 1-[7-dimethylphosphoryl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]piperidin-2-one (source_name) BDBM619542 (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:BDBM619542 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM619542 Open - 10.7270/Q2TB1C2B
PubChem CID169058671 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(-c3c[nH]c4c(P(C)(C)=O)c(N5CCCCC5=O)ccc34)n2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031000/BDB031000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031000/BDB031000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031000/BDB031000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031000/BDB031000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031000/BDB031000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM619542 IC50 <50 nM High DOI: 10.7270/Q2TB1C2B 1