Found 6 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM17347
((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)Show SMILES [H][C@@]12CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1[C@@H](CS2)C(=O)Nc1cc(C)nn1-c1ccccc1 |r| Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pittsburgh
Curated by ChEMBL
| Assay Description
Inhibition of XIAP by FP assay |
J Med Chem 54: 890-900 (2012)
Article DOI: 10.1021/jm101341m
BindingDB Entry DOI: 10.7270/Q2G73FQ9 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50336824
((S)-N-((S)-1-cyclohexyl-2-oxo-2-((3aS,7aR)-5-phene...)Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@H]2CN(CCc3ccccc3)CC[C@@H]12 |r| Show InChI InChI=1S/C27H42N4O2/c1-20(28-2)26(32)29-25(22-11-7-4-8-12-22)27(33)31-18-14-23-19-30(17-15-24(23)31)16-13-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t20-,23-,24+,25-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pittsburgh
Curated by ChEMBL
| Assay Description
Inhibition of XIAP by FRET assay |
J Med Chem 54: 890-900 (2012)
Article DOI: 10.1021/jm101341m
BindingDB Entry DOI: 10.7270/Q2G73FQ9 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50336823
(1-((S)-2-((S)-2-Aminopropanamido)-3-methylbutanoyl...)Show SMILES CCN1CCN(C(C1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C |r| Show InChI InChI=1S/C28H39N5O3/c1-5-32-16-17-33(28(36)24(19(2)3)30-26(34)20(4)29)23(18-32)27(35)31-25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23-25H,5,16-18,29H2,1-4H3,(H,30,34)(H,31,35)/t20-,23?,24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.77E+4 | n/a | n/a | n/a | n/a | n/a |
University of Pittsburgh
Curated by ChEMBL
| Assay Description
Inhibition of XIAP-Bir3 domain by NMR titration |
J Med Chem 54: 890-900 (2012)
Article DOI: 10.1021/jm101341m
BindingDB Entry DOI: 10.7270/Q2G73FQ9 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50336825
((1S,3S,9aS)-1-benzyl-6-((S)-2-(methylamino)propana...)Show SMILES CN[C@@H](C)C(=O)NC1CCC[C@H]2[C@@H](Cc3ccccc3)C[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12 |r| Show InChI InChI=1S/C31H40N4O3/c1-20(32-2)29(36)34-26-16-9-17-27-23(18-21-10-4-3-5-11-21)19-28(35(27)31(26)38)30(37)33-25-15-8-13-22-12-6-7-14-24(22)25/h3-7,10-12,14,20,23,25-28,32H,8-9,13,15-19H2,1-2H3,(H,33,37)(H,34,36)/t20-,23-,25+,26?,27-,28-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a |
University of Pittsburgh
Curated by ChEMBL
| Assay Description
Inhibition of XIAP by FP assay |
J Med Chem 54: 890-900 (2012)
Article DOI: 10.1021/jm101341m
BindingDB Entry DOI: 10.7270/Q2G73FQ9 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM13190
((2S)-2-amino-N-[4-(4-bromophenyl)-5-phenyl-1,3-thi...)Show SMILES C[C@H](N)C(=O)Nc1nc(c(s1)-c1ccccc1)-c1ccc(Br)cc1 |r| Show InChI InChI=1S/C18H16BrN3OS/c1-11(20)17(23)22-18-21-15(12-7-9-14(19)10-8-12)16(24-18)13-5-3-2-4-6-13/h2-11H,20H2,1H3,(H,21,22,23)/t11-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a |
University of Pittsburgh
Curated by ChEMBL
| Assay Description
Inhibition of XIAP by FP assay |
J Med Chem 54: 890-900 (2012)
Article DOI: 10.1021/jm101341m
BindingDB Entry DOI: 10.7270/Q2G73FQ9 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50336823
(1-((S)-2-((S)-2-Aminopropanamido)-3-methylbutanoyl...)Show SMILES CCN1CCN(C(C1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C |r| Show InChI InChI=1S/C28H39N5O3/c1-5-32-16-17-33(28(36)24(19(2)3)30-26(34)20(4)29)23(18-32)27(35)31-25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23-25H,5,16-18,29H2,1-4H3,(H,30,34)(H,31,35)/t20-,23?,24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.16E+4 | n/a | n/a | n/a | n/a | n/a |
University of Pittsburgh
Curated by ChEMBL
| Assay Description
Inhibition of XIAP-Bir3 domain by calorimetric titration assay |
J Med Chem 54: 890-900 (2012)
Article DOI: 10.1021/jm101341m
BindingDB Entry DOI: 10.7270/Q2G73FQ9 |
More data for this
Ligand-Target Pair | |
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