< Back to small molecule database

Sniper(abl)-62

E3L050846
Internal ID: BDB050846
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB050846/BDB050846.sdf
Basic Properties
Compound ID
E3L050846
Internal ID
BDB050846
Molecular formula
C53H63ClF2N10O9S
Molecular weight
1089.664000
Exact mass
1088.415679
XLogP
6.9706
TPSA
231.3300
HBA / HBD
15 / 5
Rotatable bonds
25
Heavy atoms / rings
76 / 8
Activity summary
IC50 unknown 86.00000000 nM
3 activity record(s) imported
InChIKey
ZFKMAJWPPZNUKT-DVTWHOCZSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1
Aliases
BDBM50279273 (preferred) Sniper(abl)-62 (source_name) BDBM50279273 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50279273 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50279273 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:BDBM50279273 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50279273 Open - 10.1021/acsmedchemlett.7b00247 PMID: 29057048
PubChem CID138377594 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](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050846/BDB050846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050846/BDB050846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050846/BDB050846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050846/BDB050846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050846/BDB050846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50279273 IC50 86 nM High DOI: 10.1021/acsmedchemlett.7b00247
PMID: 29057048 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50279273 IC50 140 nM Moderate DOI: 10.1021/acsmedchemlett.7b00247
PMID: 29057048 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50279273 IC50 120 nM Moderate DOI: 10.1021/acsmedchemlett.7b00247
PMID: 29057048 		1