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BDBM50588297

E3L061887
Internal ID: BDB061887
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490 Dock with Q96CA5
Structure
/e3_file/ligand_db/generated/BDB061887/BDB061887.sdf
Basic Properties
Compound ID
E3L061887
Internal ID
BDB061887
Molecular formula
C29H35F2N5O7S
Molecular weight
635.690000
Exact mass
635.222526
XLogP
1.1097
TPSA
163.0100
HBA / HBD
8 / 4
Rotatable bonds
11
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 116.00000000 nM
4 activity record(s) imported
InChIKey
LXHMLZUEZVWXML-ZFIFVKQDSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
Aliases
BDBM50588297 (preferred) BDBM50588297 (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:BDBM50588297 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:BDBM50588297 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:BDBM50588297 medium
; target=Baculoviral IAP repeat-containing protein 2
Q96CA5 BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344
Baculoviral IAP repeat-containing protein 7		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50588297 medium
; target=Baculoviral IAP repeat-containing protein 7
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50588297 Open - 10.7270/Q2988C0R PMID: 34705456
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](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061887/BDB061887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061887/BDB061887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061887/BDB061887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061887/BDB061887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061887/BDB061887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50588297 IC50 116 nM Moderate DOI: 10.7270/Q2988C0R
PMID: 34705456 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50588297 IC50 140 nM Moderate DOI: 10.7270/Q2988C0R
PMID: 34705456 		1
Baculoviral IAP repeat-containing protein 7
Q96CA5
E3 ligase component 		BindingDB:BDBM50588297 IC50 319 nM Moderate DOI: 10.7270/Q2988C0R
PMID: 34705456 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50588297 IC50 >1000 nM Moderate DOI: 10.7270/Q2988C0R
PMID: 34705456 		1