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AT-IAP

E3L067236
Internal ID: LIG001806
E3-ligand related Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/LIG001806/LIG001806.sdf
Basic Properties
Compound ID
E3L067236
Internal ID
LIG001806
Molecular formula
C29H40FN5O2
Molecular weight
509.670000
Exact mass
509.316604
XLogP
2.8187
TPSA
60.9400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 0.32000000 nM
4 activity record(s) imported
InChIKey
XIQKDUKFFKQZAO-DNRQZRRGSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
Aliases
AT-IAP (preferred) BDBM50239425 (source_id) e3_ligand:73 (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:BDBM50239425 medium
; target=E3 ubiquitin-protein ligase XIAP
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 direct_binder e3_ligand Yes Yes medium e3_ligand:73 high
XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50239425 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 73 Open -
BindingDB BDBM50239425 Open - 10.1021/acs.jmedchem.8b00900; 10.1021/acs.jmedchem.6b01877 PMID: 30091600; 28492317
BindingDB
Related evidence		 BDBM156189 Open - 10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.6b01877 PMID: 28492317
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50239425 BDBM50239425 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
BindingDB:BDBM156189 BDBM156189 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.896104 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM156189 BDBM156189 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001806/LIG001806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001806/LIG001806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001806/LIG001806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001806/LIG001806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001806/LIG001806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50239425 IC50 0.32 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50239425 EC50 0.32 nM Very high DOI: 10.1021/acs.jmedchem.6b01877
PMID: 28492317 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50239425 IC50 5.1 nM Very high DOI: 10.1021/acs.jmedchem.8b00900
PMID: 30091600 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50239425 EC50 5.1 nM Very high DOI: 10.1021/acs.jmedchem.6b01877
PMID: 28492317 		1