< Back to small molecule database

US9611224, Example 2c

E3L013957
Internal ID: BDB013957
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013957/BDB013957.sdf
Basic Properties
Compound ID
E3L013957
Internal ID
BDB013957
Molecular formula
C18H22N4O2S
Molecular weight
358.467000
Exact mass
358.146347
XLogP
1.7152
TPSA
74.3300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2898.00000000 nM
2 activity record(s) imported
InChIKey
KXTJAJNJUZIYLH-WFASDCNBSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cncs2)C1=O
Aliases
BDBM314276 (preferred) US9611224, Example 2c (source_name) BDBM314276 (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:BDBM314276 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM314276 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314276 Open - 10.7270/Q2XS5XG8
PubChem CID89923747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cncs2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013957/BDB013957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013957/BDB013957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013957/BDB013957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013957/BDB013957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013957/BDB013957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314276 IC50 2898 nM Low DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314276 IC50 >51500 nM Low DOI: 10.7270/Q2XS5XG8 1