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US10508103, Embodiment 1

E3L017751
Internal ID: BDB017751
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB017751/BDB017751.sdf
Basic Properties
Compound ID
E3L017751
Internal ID
BDB017751
Molecular formula
C43H59F2N9O4
Molecular weight
804.000000
Exact mass
803.465808
XLogP
4.4847
TPSA
156.4900
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
58 / 6
Activity summary
IC50 < 10.00000000 nM
3 activity record(s) imported
InChIKey
TUBCAIKBMARNLJ-SUSDRNKHSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12)C(C)C
Aliases
BDBM422059 (preferred) US10508103, Embodiment 1 (source_name) BDBM422059 (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:BDBM422059 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:BDBM422059 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:BDBM422059 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM422059 Open - 10.7270/Q25141MH
PubChem CID132077976 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]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[nH]c2cc(F)ccc12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017751/BDB017751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017751/BDB017751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017751/BDB017751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017751/BDB017751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017751/BDB017751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM422059 IC50 <10 nM Very high DOI: 10.7270/Q25141MH 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM422059 IC50 55 nM High DOI: 10.7270/Q25141MH 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM422059 IC50 55 nM High DOI: 10.7270/Q25141MH 1