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US10508103, Embodiment 36

E3L017772
Internal ID: BDB017772
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB017772/BDB017772.sdf
Basic Properties
Compound ID
E3L017772
Internal ID
BDB017772
Molecular formula
C46H61F4N9O4
Molecular weight
880.045000
Exact mass
879.478264
XLogP
5.4491
TPSA
156.4900
HBA / HBD
7 / 5
Rotatable bonds
16
Heavy atoms / rings
63 / 7
Activity summary
IC50 < 10.00000000 nM
3 activity record(s) imported
InChIKey
XWCFRUZRYJMYNN-HLPXUZKOSA-N
SMILES
CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21
Aliases
BDBM422080 (preferred) US10508103, Embodiment 36 (source_name) BDBM422080 (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:BDBM422080 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:BDBM422080 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:BDBM422080 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM422080 Open - 10.7270/Q25141MH
PubChem CID132077967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017772/BDB017772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017772/BDB017772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017772/BDB017772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017772/BDB017772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017772/BDB017772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM422080 IC50 <10 nM Very high DOI: 10.7270/Q25141MH 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM422080 IC50 55 nM High DOI: 10.7270/Q25141MH 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM422080 IC50 55 nM High DOI: 10.7270/Q25141MH 1