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Compile Data Set for Download or QSAR

Found 4303 hits with Last Name = 'kang' and Initial = 's'   
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
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50052442
PNG
((4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3a...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,THB:23:15:26.25.24:12|
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro binding to Rat Vanilloid receptor 1 (VR1) expressing CHO cells compared to capsacin


J Med Chem 46: 3116-26 (2003)


Article DOI: 10.1021/jm030089u
BindingDB Entry DOI: 10.7270/Q2SB4551
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50385670
PNG
(CHEMBL2042399)
Show SMILES C[C@H](C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C21H27FN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)/t14-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr b...


Bioorg Med Chem 20: 215-24 (2011)


Article DOI: 10.1016/j.bmc.2011.11.008
BindingDB Entry DOI: 10.7270/Q2MG7QJJ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50300114
PNG
((2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophe...)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO |r|
Show InChI InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-20-27(17-8-7-14(28)11-19(17)32-25(27)37)21(16-5-4-6-18(29)22(16)30)23(33-20)24(36)31-10-9-15(35)13-34/h4-8,11,15,20-21,23,33-35H,9-10,12-13H2,1-3H3,(H,31,36)(H,32,37)/t15-,20+,21-,23+,27-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay


J Med Chem 52: 7970-3 (2009)


Article DOI: 10.1021/jm901400z
BindingDB Entry DOI: 10.7270/Q2N29X17
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20286
PNG
(5-I-RTX | 5-iodoresiniferatoxin | [(1R,2R,6R,10S,1...)
Show SMILES [H][C@]12OC3(Cc4ccccc4)O[C@]1(C[C@@H](C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)Cc3cc(I)c(O)c(OC)c3)=C[C@@]21[H])C(C)=C |c:48,t:23,TLB:11:3:12.14.13:45,THB:4:3:12.14.13:45|
Show InChI InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36?,37-/m1/s1
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0.610 -54.7n/an/a 12.2n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


J Med Chem 51: 57-67 (2008)


Article DOI: 10.1021/jm701049p
BindingDB Entry DOI: 10.7270/Q2222S1N
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50432760
PNG
(CHEMBL2348620)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CC[C@H]4CC[C@H](N4C(=O)[C@H](C3)NC(=O)[C@H](C)NC)C(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 |r|
Show InChI InChI=1S/C69H80N12O8/c1-44(70-3)62(82)74-56-42-78(39-37-54-33-35-58(80(54)66(56)86)64(84)76-60(48-17-9-5-10-18-48)49-19-11-6-12-20-49)68(88)72-52-29-25-46(26-30-52)41-47-27-31-53(32-28-47)73-69(89)79-40-38-55-34-36-59(81(55)67(87)57(43-79)75-63(83)45(2)71-4)65(85)77-61(50-21-13-7-14-22-50)51-23-15-8-16-24-51/h5-32,44-45,54-61,70-71H,33-43H2,1-4H3,(H,72,88)(H,73,89)(H,74,82)(H,75,83)(H,76,84)(H,77,85)/t44-,45-,54+,55+,56-,57-,58-,59-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.800n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50300115
PNG
((2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophe...)
Show SMILES COCCOCCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21 |r|
Show InChI InChI=1S/C28H34Cl2FN3O4/c1-27(2,3)15-21-28(18-9-8-16(29)14-20(18)33-26(28)36)22(17-6-5-7-19(30)23(17)31)24(34-21)25(35)32-10-11-38-13-12-37-4/h5-9,14,21-22,24,34H,10-13,15H2,1-4H3,(H,32,35)(H,33,36)/t21-,22+,24-,28+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay


J Med Chem 52: 7970-3 (2009)


Article DOI: 10.1021/jm901400z
BindingDB Entry DOI: 10.7270/Q2N29X17
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393507
PNG
(CHEMBL2158053)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C54H86N12O7S/c1-37(2)33-48(69)64-32-28-40-26-27-44(66(40)53(72)42(34-64)58-51(70)38(3)55-4)52(71)60-49(39-21-13-11-14-22-39)41-35-65(63-62-41)31-20-10-8-6-5-7-9-18-29-56-46(67)24-15-12-19-30-57-47(68)25-17-16-23-45-50-43(36-74-45)59-54(73)61-50/h11,13-14,21-22,35,37-38,40,42-45,49-50,55H,5-10,12,15-20,23-34,36H2,1-4H3,(H,56,67)(H,57,68)(H,58,70)(H,60,71)(H2,59,61,73)/t38-,40+,42-,43-,44-,45-,49-,50-/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM26218
PNG
((3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methyla...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N4O3/c1-19(29-2)26(33)30-23-16-10-9-15-22-17-18-24(32(22)28(23)35)27(34)31-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,29H,9-10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273673
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)pr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H35N5O3/c1-18(28-2)25(33)30-22-17-29-16-15-21-13-14-23(32(21)27(22)35)26(34)31-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-24,28-29H,13-17H2,1-2H3,(H,30,33)(H,31,34)/t18-,21+,22-,23-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50432754
PNG
(CHEMBL2348614)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Cc1ccc(CC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C64H76N10O8/c1-41(65-3)59(77)67-51-39-71(35-33-49-29-31-53(73(49)63(51)81)61(79)69-57(45-17-9-5-10-18-45)46-19-11-6-12-20-46)55(75)37-43-25-27-44(28-26-43)38-56(76)72-36-34-50-30-32-54(74(50)64(82)52(40-72)68-60(78)42(2)66-4)62(80)70-58(47-21-13-7-14-22-47)48-23-15-8-16-24-48/h5-28,41-42,49-54,57-58,65-66H,29-40H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t41-,42-,49+,50+,51-,52-,53-,54-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50432753
PNG
(CHEMBL2348613)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCc1ccc(CCC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C66H80N10O8/c1-43(67-3)61(79)69-53-41-73(39-37-51-31-33-55(75(51)65(53)83)63(81)71-59(47-17-9-5-10-18-47)48-19-11-6-12-20-48)57(77)35-29-45-25-27-46(28-26-45)30-36-58(78)74-40-38-52-32-34-56(76(52)66(84)54(42-74)70-62(80)44(2)68-4)64(82)72-60(49-21-13-7-14-22-49)50-23-15-8-16-24-50/h5-28,43-44,51-56,59-60,67-68H,29-42H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t43-,44-,51+,52+,53-,54-,55-,56-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50432759
PNG
(CHEMBL2348619)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Oc2ccc(NC(=O)N3CC[C@H]4CC[C@H](N4C(=O)[C@H](C3)NC(=O)[C@H](C)NC)C(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 |r|
Show InChI InChI=1S/C68H78N12O9/c1-43(69-3)61(81)73-55-41-77(39-37-51-29-35-57(79(51)65(55)85)63(83)75-59(45-17-9-5-10-18-45)46-19-11-6-12-20-46)67(87)71-49-25-31-53(32-26-49)89-54-33-27-50(28-34-54)72-68(88)78-40-38-52-30-36-58(80(52)66(86)56(42-78)74-62(82)44(2)70-4)64(84)76-60(47-21-13-7-14-22-47)48-23-15-8-16-24-48/h5-28,31-34,43-44,51-52,55-60,69-70H,29-30,35-42H2,1-4H3,(H,71,87)(H,72,88)(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t43-,44-,51+,52+,55-,56-,57-,58-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50300116
PNG
((2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophe...)
Show SMILES CN1CCN(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)CC1 |r|
Show InChI InChI=1S/C30H38Cl2FN5O2/c1-29(2,3)17-23-30(20-9-8-18(31)16-22(20)35-28(30)40)24(19-6-5-7-21(32)25(19)33)26(36-23)27(39)34-10-11-38-14-12-37(4)13-15-38/h5-9,16,23-24,26,36H,10-15,17H2,1-4H3,(H,34,39)(H,35,40)/t23-,24+,26-,30+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay


J Med Chem 52: 7970-3 (2009)


Article DOI: 10.1021/jm901400z
BindingDB Entry DOI: 10.7270/Q2N29X17
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50432762
PNG
(CHEMBL2348622)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(NC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C62H74N12O8/c1-39(63-3)55(75)67-49-37-71(34-32-47-28-30-51(73(47)59(49)79)57(77)69-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)61(81)65-45-26-17-27-46(36-45)66-62(82)72-35-33-48-29-31-52(74(48)60(80)50(38-72)68-56(76)40(2)64-4)58(78)70-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44/h5-27,36,39-40,47-54,63-64H,28-35,37-38H2,1-4H3,(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,77)(H,70,78)/t39-,40-,47+,48+,49-,50-,51-,52-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM31202
PNG
(JMC493432 Compound 8 | MI-63)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCCN1CCOCC1 |r|
Show InChI InChI=1S/C29H35Cl2FN4O3/c1-28(2,3)16-22-29(19-8-7-17(30)15-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-9-10-36-11-13-39-14-12-36/h4-8,15,22-23,25,35H,9-14,16H2,1-3H3,(H,33,37)(H,34,38)/t22-,23+,25-,29+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay


J Med Chem 52: 7970-3 (2009)


Article DOI: 10.1021/jm901400z
BindingDB Entry DOI: 10.7270/Q2N29X17
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393507
PNG
(CHEMBL2158053)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C54H86N12O7S/c1-37(2)33-48(69)64-32-28-40-26-27-44(66(40)53(72)42(34-64)58-51(70)38(3)55-4)52(71)60-49(39-21-13-11-14-22-39)41-35-65(63-62-41)31-20-10-8-6-5-7-9-18-29-56-46(67)24-15-12-19-30-57-47(68)25-17-16-23-45-50-43(36-74-45)59-54(73)61-50/h11,13-14,21-22,35,37-38,40,42-45,49-50,55H,5-10,12,15-20,23-34,36H2,1-4H3,(H,56,67)(H,57,68)(H,58,70)(H,60,71)(H2,59,61,73)/t38-,40+,42-,43-,44-,45-,49-,50-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50432758
PNG
(CHEMBL2348618)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CC[C@@H](CC1)NC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r,wU:38.41,50.59,53.72,57.65,62.69,wD:41.48,12.16,7.6,2.2,15.20,(49.77,-12.92,;51.31,-12.89,;52.07,-11.55,;53.61,-11.53,;51.28,-10.23,;52.03,-8.88,;49.74,-10.25,;48.95,-8.93,;49.87,-7.69,;49.64,-6.16,;48.41,-5.25,;46.89,-5.47,;45.97,-6.7,;44.45,-6.45,;43.73,-7.81,;44.81,-8.91,;46.19,-8.23,;47.42,-9.15,;47.04,-10.64,;44.55,-10.43,;45.74,-11.42,;43.11,-10.97,;41.77,-10.2,;41.77,-8.66,;43.1,-7.89,;43.1,-6.35,;41.77,-5.58,;40.44,-6.36,;40.44,-7.9,;40.45,-10.97,;39.12,-10.19,;37.79,-10.96,;37.78,-12.5,;39.14,-13.28,;40.46,-12.5,;50.97,-5.37,;50.95,-3.83,;52.31,-6.12,;53.85,-6.12,;54.61,-4.79,;56.15,-4.78,;56.92,-6.12,;56.15,-7.44,;54.62,-7.44,;58.46,-6.12,;59.79,-5.33,;59.79,-3.79,;61.13,-6.09,;62.36,-5.14,;63.88,-5.33,;64.83,-6.55,;66.33,-6.27,;67.07,-7.61,;66.02,-8.72,;64.64,-8.07,;63.41,-9.02,;63.82,-10.51,;61.89,-8.83,;60.94,-7.61,;61.13,-10.17,;59.59,-10.18,;58.81,-8.85,;58.82,-11.51,;57.28,-11.52,;59.6,-12.84,;58.84,-14.18,;66.31,-10.23,;65.14,-11.24,;67.76,-10.74,;68.05,-12.25,;66.74,-13.05,;65.39,-12.31,;64.07,-13.12,;64.11,-14.66,;65.47,-15.39,;66.78,-14.59,;69.4,-12.99,;69.43,-14.53,;70.78,-15.27,;72.1,-14.47,;72.06,-12.92,;70.71,-12.19,)|
Show InChI InChI=1S/C62H80N12O8/c1-39(63-3)55(75)67-49-37-71(35-33-47-29-31-51(73(47)59(49)79)57(77)69-53(41-17-9-5-10-18-41)42-19-11-6-12-20-42)61(81)65-45-25-27-46(28-26-45)66-62(82)72-36-34-48-30-32-52(74(48)60(80)50(38-72)68-56(76)40(2)64-4)58(78)70-54(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-24,39-40,45-54,63-64H,25-38H2,1-4H3,(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,77)(H,70,78)/t39-,40-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM26218
PNG
((3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methyla...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N4O3/c1-19(29-2)26(33)30-23-16-10-9-15-22-17-18-24(32(22)28(23)35)27(34)31-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,29H,9-10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20314
PNG
((2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-c...)
Show SMILES C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(Cl)c1 |r|
Show InChI InChI=1S/C29H41ClN2O5S/c1-19(22-11-14-25(24(30)16-22)32-38(8,35)36)26(33)31-17-21(18-37-27(34)29(5,6)7)15-20-9-12-23(13-10-20)28(2,3)4/h9-14,16,19,21,32H,15,17-18H2,1-8H3,(H,31,33)/t19-,21+/m0/s1
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1.83 -51.9n/an/a 5.20n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


J Med Chem 51: 57-67 (2008)


Article DOI: 10.1021/jm701049p
BindingDB Entry DOI: 10.7270/Q2222S1N
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393505
PNG
(CHEMBL2158051)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50300118
PNG
((2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophe...)
Show SMILES CN1CCC(CCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@@]3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)CC1 |r|
Show InChI InChI=1S/C31H39Cl2FN4O2/c1-30(2,3)17-24-31(21-9-8-19(32)16-23(21)36-29(31)40)25(20-6-5-7-22(33)26(20)34)27(37-24)28(39)35-13-10-18-11-14-38(4)15-12-18/h5-9,16,18,24-25,27,37H,10-15,17H2,1-4H3,(H,35,39)(H,36,40)/t24-,25+,27-,31+/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay


J Med Chem 52: 7970-3 (2009)


Article DOI: 10.1021/jm901400z
BindingDB Entry DOI: 10.7270/Q2N29X17
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50017594
PNG
(CHEMBL3288626)
Show SMILES C[C@@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C)c(C)c1)c1ccc(NS(C)(=O)=O)cc1 |r|
Show InChI InChI=1S/C27H39N3O4S2/c1-18-8-9-21(14-19(18)2)15-22(17-34-25(31)27(4,5)6)16-28-26(35)29-20(3)23-10-12-24(13-11-23)30-36(7,32)33/h8-14,20,22,30H,15-17H2,1-7H3,(H2,28,29,35)/t20-,22+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from rat TRPV1 after 60 mins by competitive binding assay


Bioorg Med Chem Lett 24: 2685-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.054
BindingDB Entry DOI: 10.7270/Q26111VT
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50432759
PNG
(CHEMBL2348619)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Oc2ccc(NC(=O)N3CC[C@H]4CC[C@H](N4C(=O)[C@H](C3)NC(=O)[C@H](C)NC)C(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 |r|
Show InChI InChI=1S/C68H78N12O9/c1-43(69-3)61(81)73-55-41-77(39-37-51-29-35-57(79(51)65(55)85)63(83)75-59(45-17-9-5-10-18-45)46-19-11-6-12-20-46)67(87)71-49-25-31-53(32-26-49)89-54-33-27-50(28-34-54)72-68(88)78-40-38-52-30-36-58(80(52)66(86)56(42-78)74-62(82)44(2)70-4)64(84)76-60(47-21-13-7-14-22-47)48-23-15-8-16-24-48/h5-28,31-34,43-44,51-52,55-60,69-70H,29-30,35-42H2,1-4H3,(H,71,87)(H,72,88)(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t43-,44-,51+,52+,55-,56-,57-,58-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20311
PNG
((2S)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-c...)
Show SMILES C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(Cl)c1 |r|
Show InChI InChI=1S/C29H41ClN2O5S/c1-19(22-11-14-25(24(30)16-22)32-38(8,35)36)26(33)31-17-21(18-37-27(34)29(5,6)7)15-20-9-12-23(13-10-20)28(2,3)4/h9-14,16,19,21,32H,15,17-18H2,1-8H3,(H,31,33)/t19-,21-/m0/s1
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3.29 -50.4n/an/a 12.1n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


J Med Chem 51: 57-67 (2008)


Article DOI: 10.1021/jm701049p
BindingDB Entry DOI: 10.7270/Q2222S1N
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273674
PNG
((5S,8S,10aR)-N-Benzhydryl-3-methyl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H37N5O3/c1-19(29-2)26(34)30-23-18-32(3)17-16-22-14-15-24(33(22)28(23)36)27(35)31-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,22-25,29H,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,22+,23-,24-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20330
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(4-methanesulfon...)
Show SMILES COc1cc(CNC(=S)NCc2ccc(cc2)C(C)(C)C)ccc1NS(C)(=O)=O
Show InChI InChI=1S/C21H29N3O3S2/c1-21(2,3)17-9-6-15(7-10-17)13-22-20(28)23-14-16-8-11-18(19(12-16)27-4)24-29(5,25)26/h6-12,24H,13-14H2,1-5H3,(H2,22,23,28)
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3.40n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity for rat TRPV1 expressed in CHO cells


Bioorg Med Chem Lett 15: 4136-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.009
BindingDB Entry DOI: 10.7270/Q23B5ZN0
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20330
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(4-methanesulfon...)
Show SMILES COc1cc(CNC(=S)NCc2ccc(cc2)C(C)(C)C)ccc1NS(C)(=O)=O
Show InChI InChI=1S/C21H29N3O3S2/c1-21(2,3)17-9-6-15(7-10-17)13-22-20(28)23-14-16-8-11-18(19(12-16)27-4)24-29(5,25)26/h6-12,24H,13-14H2,1-5H3,(H2,22,23,28)
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3.40n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity towards rat TRPV1 expressed in CHO cells


Bioorg Med Chem Lett 15: 4143-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.006
BindingDB Entry DOI: 10.7270/Q2JH3KQB
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20291
PNG
(2-[(4-tert-butylphenyl)methyl]-3-[2-(3-chloro-4-me...)
Show SMILES CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(Cl)c1
Show InChI InChI=1S/C29H41ClN2O5S/c1-19(22-11-14-25(24(30)16-22)32-38(8,35)36)26(33)31-17-21(18-37-27(34)29(5,6)7)15-20-9-12-23(13-10-20)28(2,3)4/h9-14,16,19,21,32H,15,17-18H2,1-8H3,(H,31,33)
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3.60 -50.1n/an/a 12.3n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


J Med Chem 51: 57-67 (2008)


Article DOI: 10.1021/jm701049p
BindingDB Entry DOI: 10.7270/Q2222S1N
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50432763
PNG
(CHEMBL2348623)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(NC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C62H74N12O8/c1-39(63-3)55(75)67-49-37-71(35-33-47-29-31-51(73(47)59(49)79)57(77)69-53(41-17-9-5-10-18-41)42-19-11-6-12-20-42)61(81)65-45-25-27-46(28-26-45)66-62(82)72-36-34-48-30-32-52(74(48)60(80)50(38-72)68-56(76)40(2)64-4)58(78)70-54(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-28,39-40,47-54,63-64H,29-38H2,1-4H3,(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,77)(H,70,78)/t39-,40-,47+,48+,49-,50-,51-,52-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273638
PNG
((5S,8S,10aR)-N-Benzhydryl-3-benzyl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C34H41N5O3/c1-24(35-2)32(40)36-29-23-38(22-25-12-6-3-7-13-25)21-20-28-18-19-30(39(28)34(29)42)33(41)37-31(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-31,35H,18-23H2,1-2H3,(H,36,40)(H,37,41)/t24-,28+,29-,30-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50432756
PNG
(CHEMBL2348616)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCCCCNC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C60H78N12O8/c1-39(61-3)53(73)65-47-37-69(35-31-45-27-29-49(71(45)57(47)77)55(75)67-51(41-19-9-5-10-20-41)42-21-11-6-12-22-42)59(79)63-33-17-18-34-64-60(80)70-36-32-46-28-30-50(72(46)58(78)48(38-70)66-54(74)40(2)62-4)56(76)68-52(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,39-40,45-52,61-62H,17-18,27-38H2,1-4H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50300117
PNG
((2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-N-((...)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO |r|
Show InChI InChI=1S/C27H33Cl2N3O4/c1-26(2,3)13-21-27(19-8-7-17(29)12-20(19)31-25(27)36)22(15-5-4-6-16(28)11-15)23(32-21)24(35)30-10-9-18(34)14-33/h4-8,11-12,18,21-23,32-34H,9-10,13-14H2,1-3H3,(H,30,35)(H,31,36)/t18-,21+,22-,23+,27-/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of his-tagged human recombinant MDM2 binding to p53-based peptide PMDM6-F by fluorescence polarization assay


J Med Chem 52: 7970-3 (2009)


Article DOI: 10.1021/jm901400z
BindingDB Entry DOI: 10.7270/Q2N29X17
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20313
PNG
((2R)-2-[(4-tert-butylphenyl)methyl]-3-[(2S)-2-(3-f...)
Show SMILES C[C@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C29H41FN2O5S/c1-19(22-11-14-25(24(30)16-22)32-38(8,35)36)26(33)31-17-21(18-37-27(34)29(5,6)7)15-20-9-12-23(13-10-20)28(2,3)4/h9-14,16,19,21,32H,15,17-18H2,1-8H3,(H,31,33)/t19-,21+/m0/s1
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4.12 -49.8n/an/a 0.580n/an/a7.437



Seoul National University



Assay Description
Binding assay mixtures were set up and contained [3H] RTX, various concentrations of competing ligands, and rVR1-transfected CHO cells. Nonspecific b...


J Med Chem 51: 57-67 (2008)


Article DOI: 10.1021/jm701049p
BindingDB Entry DOI: 10.7270/Q2222S1N
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50385670
PNG
(CHEMBL2042399)
Show SMILES C[C@H](C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C21H27FN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)/t14-/m0/s1
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4.16n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr by ...


Bioorg Med Chem 20: 215-24 (2011)


Article DOI: 10.1016/j.bmc.2011.11.008
BindingDB Entry DOI: 10.7270/Q2MG7QJJ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50432757
PNG
(CHEMBL2348617)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCN(CC1)C(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C60H76N12O8/c1-39(61-3)53(73)63-47-37-69(31-29-45-25-27-49(71(45)57(47)77)55(75)65-51(41-17-9-5-10-18-41)42-19-11-6-12-20-42)59(79)67-33-35-68(36-34-67)60(80)70-32-30-46-26-28-50(72(46)58(78)48(38-70)64-54(74)40(2)62-4)56(76)66-52(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-24,39-40,45-52,61-62H,25-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM50273673
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)pr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H35N5O3/c1-18(28-2)25(33)30-22-17-29-16-15-21-13-14-23(32(21)27(22)35)26(34)31-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-24,28-29H,13-17H2,1-2H3,(H,30,33)(H,31,34)/t18-,21+,22-,23-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50432761
PNG
(CHEMBL2348621)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCc1cccc(CNC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C64H78N12O8/c1-41(65-3)57(77)69-51-39-73(34-32-49-28-30-53(75(49)61(51)81)59(79)71-55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)63(83)67-37-43-18-17-19-44(36-43)38-68-64(84)74-35-33-50-29-31-54(76(50)62(82)52(40-74)70-58(78)42(2)66-4)60(80)72-56(47-24-13-7-14-25-47)48-26-15-8-16-27-48/h5-27,36,41-42,49-56,65-66H,28-35,37-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t41-,42-,49+,50+,51-,52-,53-,54-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50432760
PNG
(CHEMBL2348620)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CC[C@H]4CC[C@H](N4C(=O)[C@H](C3)NC(=O)[C@H](C)NC)C(=O)NC(c3ccccc3)c3ccccc3)cc2)cc1 |r|
Show InChI InChI=1S/C69H80N12O8/c1-44(70-3)62(82)74-56-42-78(39-37-54-33-35-58(80(54)66(56)86)64(84)76-60(48-17-9-5-10-18-48)49-19-11-6-12-20-49)68(88)72-52-29-25-46(26-30-52)41-47-27-31-53(32-28-47)73-69(89)79-40-38-55-34-36-59(81(55)67(87)57(43-79)75-63(83)45(2)71-4)65(85)77-61(50-21-13-7-14-22-50)51-23-15-8-16-24-51/h5-32,44-45,54-61,70-71H,33-43H2,1-4H3,(H,72,88)(H,73,89)(H,74,82)(H,75,83)(H,76,84)(H,77,85)/t44-,45-,54+,55+,56-,57-,58-,59-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50432754
PNG
(CHEMBL2348614)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Cc1ccc(CC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C64H76N10O8/c1-41(65-3)59(77)67-51-39-71(35-33-49-29-31-53(73(49)63(51)81)61(79)69-57(45-17-9-5-10-18-45)46-19-11-6-12-20-46)55(75)37-43-25-27-44(28-26-43)38-56(76)72-36-34-50-30-32-54(74(50)64(82)52(40-72)68-60(78)42(2)66-4)62(80)70-58(47-21-13-7-14-22-47)48-23-15-8-16-24-48/h5-28,41-42,49-54,57-58,65-66H,29-40H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t41-,42-,49+,50+,51-,52-,53-,54-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F


J Med Chem 56: 3969-79 (2013)


Article DOI: 10.1021/jm400216d
BindingDB Entry DOI: 10.7270/Q2M61MNM
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393505
PNG
(CHEMBL2158051)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50385656
PNG
(CHEMBL2042264)
Show SMILES CC(C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H27FN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)
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5.10n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr b...


Bioorg Med Chem 20: 215-24 (2011)


Article DOI: 10.1016/j.bmc.2011.11.008
BindingDB Entry DOI: 10.7270/Q2MG7QJJ
More data for this
Ligand-Target Pair
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