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BDBM788184

E3L043055
Internal ID: BDB043055
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB043055/BDB043055.sdf
Basic Properties
Compound ID
E3L043055
Internal ID
BDB043055
Molecular formula
C26H34N8O2
Molecular weight
490.612000
Exact mass
490.280472
XLogP
3.0360
TPSA
113.0400
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
LTAGOATXIZNEBT-NQIIRXRSSA-N
SMILES
CC(C)Oc1cccc2nc(CNc3cc(NC[C@H]4CCNC[C@@H]4O)nc4c(C5CC5)cnn34)cn12
Aliases
BDBM788184 (preferred) (3R,4R)-4-[[[3-cyclopropyl-7-[(5-propan-2-yloxyimidazo[1,2-a]pyridin-2-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (source_name) BDBM788184 (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:BDBM788184 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM788184 Open - 10.7270/Q2BC44B5
PubChem CID156525053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cccc2nc(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/BDB043055/BDB043055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043055/BDB043055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043055/BDB043055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043055/BDB043055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043055/BDB043055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM788184 IC50 650 nM Moderate DOI: 10.7270/Q2BC44B5 1