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BDBM788170

E3L043041
Internal ID: BDB043041
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043041/BDB043041.sdf
Basic Properties
Compound ID
E3L043041
Internal ID
BDB043041
Molecular formula
C24H30N8O2
Molecular weight
462.558000
Exact mass
462.249172
XLogP
2.2574
TPSA
113.0400
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 127.00000000 nM
1 activity record(s) imported
InChIKey
RZTSBGXHEPIKKP-APWZRJJASA-N
SMILES
COc1cccc2nc(CNc3cc(NC[C@H]4CCNC[C@@H]4O)nc4c(C5CC5)cnn34)cn12
Aliases
BDBM788170 (preferred) (3R,4R)-4-[[[3-cyclopropyl-7-[(5-methoxyimidazo[1,2-a]pyridin-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788170 (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:BDBM788170 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788170 Open - 10.7270/Q2BC44B5
PubChem CID156525061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2nc(CNc3cc(NC[C@H]4CCNC[C@@H]4O)nc4c(C5CC5)cnn34)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043041/BDB043041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043041/BDB043041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043041/BDB043041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043041/BDB043041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043041/BDB043041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788170 IC50 127 nM Moderate DOI: 10.7270/Q2BC44B5 1