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BDBM730299

E3L036392
Internal ID: BDB036392
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB036392/BDB036392.sdf
Basic Properties
Compound ID
E3L036392
Internal ID
BDB036392
Molecular formula
C25H30F3N6O2P
Molecular weight
534.523000
Exact mass
534.211995
XLogP
4.2916
TPSA
103.0100
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
GQSVAEJGZAOKMN-HNNXBMFYSA-N
SMILES
CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CCCN(CCCCNC2=O)C1
Aliases
BDBM730299 (preferred) (20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one (source_name) BDBM730299 (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:BDBM730299 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730299 Open - 10.7270/Q2GQ73BK
PubChem CID176511207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CCCN(CCCCNC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036392/BDB036392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036392/BDB036392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036392/BDB036392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036392/BDB036392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036392/BDB036392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM730299 IC50 1.2 nM Very high DOI: 10.7270/Q2GQ73BK 1