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BDBM788161

E3L043032
Internal ID: BDB043032
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043032/BDB043032.sdf
Basic Properties
Compound ID
E3L043032
Internal ID
BDB043032
Molecular formula
C23H30N8O
Molecular weight
436.560204
Exact mass
436.266811
XLogP
2.4948
TPSA
103.8100
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 206.00000000 nM
1 activity record(s) imported
InChIKey
JWLYZTFPPDFIIV-UEYLPXRWSA-N
SMILES
[2H]C([2H])(Nc1cc(NC[C@H]2CCNC[C@@H]2O)nc2c(C(C)C)cnn12)c1cn2ccccc2n1
Aliases
BDBM788161 (preferred) (3R,4R)-4-[[[7-[[dideuterio(imidazo[1,2-a]pyridin-2-yl)methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788161 (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:BDBM788161 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788161 Open - 10.7270/Q2BC44B5
PubChem CID164900292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])(Nc1cc(NC[C@H]2CCNC[C@@H]2O)nc2c(C(C)C)cnn12)c1cn2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043032/BDB043032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043032/BDB043032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043032/BDB043032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043032/BDB043032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043032/BDB043032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788161 IC50 206 nM Moderate DOI: 10.7270/Q2BC44B5 1