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BDBM50549327

E3L060364
Internal ID: BDB060364
Activity data available Local docking-ready structure
Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB060364/BDB060364.sdf
Basic Properties
Compound ID
E3L060364
Internal ID
BDB060364
Molecular formula
C19H19ClF3N7O2
Molecular weight
469.855000
Exact mass
469.124085
XLogP
4.0541
TPSA
96.6800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
BFPCFGGFGQMJQG-QWRGUYRKSA-N
SMILES
C[C@H]1COC[C@H](C)N1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
Aliases
BDBM50549327 (preferred) 1-[2-chloro-7-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (source_name) BDBM50549327 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50549327 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549327 Open - 10.1021/acs.jmedchem.0c01245 PMID: 33252239
PubChem CID146680905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1COC[C@H](C)N1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060364/BDB060364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060364/BDB060364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060364/BDB060364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060364/BDB060364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060364/BDB060364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50549327 IC50 140 nM Moderate DOI: 10.1021/acs.jmedchem.0c01245
PMID: 33252239 		1