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BDBM530364

E3L022956
Internal ID: BDB022956
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022956/BDB022956.sdf
Basic Properties
Compound ID
E3L022956
Internal ID
BDB022956
Molecular formula
C21H31F3N6O
Molecular weight
440.514000
Exact mass
440.251144
XLogP
2.0439
TPSA
73.3900
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 9.77000000 nM
2 activity record(s) imported
InChIKey
LPIWCQXQOBRCFD-IWCQGFGOSA-N
SMILES
C[C@@H]1Cc2cnc(N[C@H]3CCCNC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
Aliases
BDBM530364 (preferred) [(6R)-6-methyl-2-[[(3S)-piperidin-3-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (source_name) BDBM530364 (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:BDBM530364 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM530364 Open - 10.7270/Q2MC936B
PubChem CID163200296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2cnc(N[C@H]3CCCNC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022956/BDB022956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022956/BDB022956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022956/BDB022956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022956/BDB022956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022956/BDB022956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530364 IC50 10 nM Very high DOI: 10.7270/Q2MC936B 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM530364 IC50 <9.77 nM Very high DOI: 10.7270/Q2MC936B 1