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PubMed code 28523094

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50233420
PNG
(CHEMBL4092271)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc(cc1)[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C54H76N8O6/c1-32(55-9)47(63)60-45(53(3,4)5)51(67)59-43(49(65)57-41-23-15-19-36-17-11-13-21-39(36)41)29-34-25-27-35(28-26-34)38-30-44(50(66)58-42-24-16-20-37-18-12-14-22-40(37)42)62(31-38)52(68)46(54(6,7)8)61-48(64)33(2)56-10/h11-14,17-18,21-22,25-28,32-33,38,41-46,55-56H,15-16,19-20,23-24,29-31H2,1-10H3,(H,57,65)(H,58,66)(H,59,67)(H,60,63)(H,61,64)/t32-,33-,38-,41+,42+,43?,44-,45+,46+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF a...


ACS Med Chem Lett 8: 471-473 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00148
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50233421
PNG
(CHEMBL4075941)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc(cc1)[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)SCC(=O)NC(CO)CO
Show InChI InChI=1S/C58H83N9O9S/c1-34(59-8)51(71)65-49(58(6,7)77-33-48(70)61-41(31-68)32-69)55(75)64-46(53(73)62-44-22-14-18-38-16-10-12-20-42(38)44)28-36-24-26-37(27-25-36)40-29-47(54(74)63-45-23-15-19-39-17-11-13-21-43(39)45)67(30-40)56(76)50(57(3,4)5)66-52(72)35(2)60-9/h10-13,16-17,20-21,24-27,34-35,40-41,44-47,49-50,59-60,68-69H,14-15,18-19,22-23,28-33H2,1-9H3,(H,61,70)(H,62,73)(H,63,74)(H,64,75)(H,65,71)(H,66,72)/t34-,35-,40-,44+,45+,46?,47-,49+,50+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF a...


ACS Med Chem Lett 8: 471-473 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00148
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50233423
PNG
(CHEMBL4091364)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc(cc1)[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)SCC(=O)N(C)C[C@@H](O)CO
Show InChI InChI=1S/C59H85N9O9S/c1-35(60-8)52(72)65-50(59(6,7)78-34-49(71)67(10)32-42(70)33-69)56(76)64-47(54(74)62-45-23-15-19-39-17-11-13-21-43(39)45)29-37-25-27-38(28-26-37)41-30-48(55(75)63-46-24-16-20-40-18-12-14-22-44(40)46)68(31-41)57(77)51(58(3,4)5)66-53(73)36(2)61-9/h11-14,17-18,21-22,25-28,35-36,41-42,45-48,50-51,60-61,69-70H,15-16,19-20,23-24,29-34H2,1-10H3,(H,62,74)(H,63,75)(H,64,76)(H,65,72)(H,66,73)/t35-,36-,41-,42+,45+,46+,47?,48-,50+,51+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF a...


ACS Med Chem Lett 8: 471-473 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00148
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50233422
PNG
(CHEMBL4101748)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=O)c2ccc(cc2)C(=O)NC2C[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H82N10O8/c1-36(63-9)53(73)70-51(61(3,4)5)59(79)69-49(57(77)67-47-23-15-19-39-17-11-13-21-45(39)47)33-38-25-31-43(32-26-38)65-55(75)41-27-29-42(30-28-41)56(76)66-44-34-50(58(78)68-48-24-16-20-40-18-12-14-22-46(40)48)72(35-44)60(80)52(62(6,7)8)71-54(74)37(2)64-10/h11-14,17-18,21-22,25-32,36-37,44,47-52,63-64H,15-16,19-20,23-24,33-35H2,1-10H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,73)(H,71,74)/t36-,37-,44?,47+,48+,49?,50-,51+,52+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 119n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF a...


ACS Med Chem Lett 8: 471-473 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00148
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%