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Compile Data Set for Download or QSAR

Found 6966 hits with Last Name = 'wang' and Initial = 'w'   
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
Apelin receptor


(Rattus norvegicus)
BDBM50009575
PNG
(CHEMBL3234446)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1/C96H156N34O20S/c1-55(2)47-67(83(140)127-71(53-131)86(143)125-69(50-58-51-109-54-115-58)85(142)116-60(26-11-13-38-98)78(135)114-52-76(133)128-43-18-31-72(128)87(144)122-66(36-46-151-3)91(148)130-45-20-33-74(130)89(146)126-70(92(149)150)49-57-23-8-5-9-24-57)124-81(138)63(29-16-41-112-95(105)106)120-88(145)73-32-19-44-129(73)90(147)65(30-17-42-113-96(107)108)121-82(139)64(34-35-75(100)132)119-80(137)61(27-14-39-110-93(101)102)117-79(136)62(28-15-40-111-94(103)104)118-84(141)68(48-56-21-6-4-7-22-56)123-77(134)59(99)25-10-12-37-97/h4-9,21-24,51,54-55,59-74,131H,10-20,25-50,52-53,97-99H2,1-3H3,(H2,100,132)(H,109,115)(H,114,135)(H,116,142)(H,117,136)(H,118,141)(H,119,137)(H,120,145)(H,121,139)(H,122,144)(H,123,134)(H,124,138)(H,125,143)(H,126,146)(H,127,140)(H,149,150)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/s2
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0.0530n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039613
PNG
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/s2
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0.0550n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity to VAChT


Bioorg Med Chem 20: 4422-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.045
BindingDB Entry DOI: 10.7270/Q29K4C9C
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50349871
PNG
(CHEMBL1813595)
Show SMILES FCCOc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1
Show InChI InChI=1S/C25H30FN3O3/c26-11-18-32-24-6-2-1-5-23(24)29-15-13-28(14-16-29)12-3-4-17-31-21-9-7-20-8-10-25(30)27-22(20)19-21/h1-2,5-10,19H,3-4,11-18H2,(H,27,30)
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0.0700n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter


Bioorg Med Chem 19: 3502-11 (2011)


Article DOI: 10.1016/j.bmc.2011.04.021
BindingDB Entry DOI: 10.7270/Q25X2990
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072602
PNG
(CHEMBL3409573)
Show SMILES OCC(c1ccc(Cl)cc1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H23ClN4O3/c23-17-3-1-15(2-4-17)20(14-28)27-10-6-16(13-21(27)29)19-5-9-24-22(26-19)25-18-7-11-30-12-8-18/h1-6,9-10,13,18,20,28H,7-8,11-12,14H2,(H,24,25,26)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072606
PNG
(CHEMBL3409578)
Show SMILES COc1cccc(c1)C(CO)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C23H26N4O4/c1-30-19-4-2-3-17(13-19)21(15-28)27-10-6-16(14-22(27)29)20-5-9-24-23(26-20)25-18-7-11-31-12-8-18/h2-6,9-10,13-14,18,21,28H,7-8,11-12,15H2,1H3,(H,24,25,26)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072554
PNG
(CHEMBL3409600)
Show SMILES OCC(c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1nc(NC2CCOCC2)ncc1F
Show InChI InChI=1/C22H21ClF2N4O3/c23-16-2-1-13(9-17(16)24)19(12-30)29-6-3-14(10-20(29)31)21-18(25)11-26-22(28-21)27-15-4-7-32-8-5-15/h1-3,6,9-11,15,19,30H,4-5,7-8,12H2,(H,26,27,28)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257221
PNG
(CHEMBL4059998)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C70H111BrN22O16/c1-7-8-15-44(60(101)90-70(4,5)67(109)89-49(66(107)108)33-40-21-23-41(71)24-22-40)84-61(102)51-19-13-30-92(51)55(96)36-80-56(97)43(16-9-10-27-72)83-58(99)48(34-42-35-77-38-81-42)87-59(100)50(37-94)88-63(104)53(32-39(2)3)91(6)64(105)46(17-11-28-78-68(73)74)86-62(103)52-20-14-31-93(52)65(106)47(18-12-29-79-69(75)76)85-57(98)45-25-26-54(95)82-45/h21-24,35,38-39,43-53,94H,7-20,25-34,36-37,72H2,1-6H3,(H,77,81)(H,80,97)(H,82,95)(H,83,99)(H,84,102)(H,85,98)(H,86,103)(H,87,100)(H,88,104)(H,89,109)(H,90,101)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/s2
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0.100n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM120107
PNG
(US8697715, 120 | US9259470, 120)
Show SMILES OCC(c1cc(F)cc(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22ClFN4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257220
PNG
(CHEMBL4075830)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C69H109BrN22O16/c1-6-7-14-44(61(102)90-69(4,5)66(108)89-49(65(106)107)32-39-20-22-40(70)23-21-39)84-62(103)51-18-12-29-91(51)54(95)35-79-55(96)42(15-8-9-26-71)82-59(100)48(33-41-34-76-37-80-41)87-60(101)50(36-93)88-58(99)47(31-38(2)3)86-56(97)43(16-10-27-77-67(72)73)83-63(104)52-19-13-30-92(52)64(105)46(17-11-28-78-68(74)75)85-57(98)45-24-25-53(94)81-45/h20-23,34,37-38,42-52,93H,6-19,24-33,35-36,71H2,1-5H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,104)(H,84,103)(H,85,98)(H,86,97)(H,87,101)(H,88,99)(H,89,108)(H,90,102)(H,106,107)(H4,72,73,77)(H4,74,75,78)/t42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,52-/s2
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0.120n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257228
PNG
(CHEMBL4077740)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)N(CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C68H108BrN23O16/c1-6-7-14-43(58(100)88-68(4,5)64(107)86-48(63(105)106)31-39-20-22-40(69)23-21-39)82-60(102)50-18-12-29-90(50)53(95)34-78-54(96)42(15-8-9-26-70)81-56(98)47(32-41-33-75-37-79-41)85-57(99)49(36-93)87-67(108)92(35-38(2)3)89-59(101)44(16-10-27-76-65(71)72)83-61(103)51-19-13-30-91(51)62(104)46(17-11-28-77-66(73)74)84-55(97)45-24-25-52(94)80-45/h20-23,33,37-38,42-51,93H,6-19,24-32,34-36,70H2,1-5H3,(H,75,79)(H,78,96)(H,80,94)(H,81,98)(H,82,102)(H,83,103)(H,84,97)(H,85,99)(H,86,107)(H,87,108)(H,88,100)(H,89,101)(H,105,106)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/s2
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0.130n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257251
PNG
(CHEMBL4069459)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C97H159BrN34O20/c1-7-8-25-64(85(145)129-96(4,5)90(151)128-70(89(149)150)49-57-32-34-58(98)35-33-57)122-86(146)72-30-19-45-131(72)75(135)52-116-77(137)61(26-13-15-40-100)118-83(143)69(50-59-51-111-54-117-59)125-84(144)71(53-133)126-81(141)67(47-55(2)3)127-91(152)97(6,38-21-44-115-95(109)110)130-87(147)73-31-20-46-132(73)88(148)66(29-18-43-114-94(107)108)123-80(140)65(36-37-74(102)134)121-79(139)62(27-16-41-112-92(103)104)119-78(138)63(28-17-42-113-93(105)106)120-82(142)68(48-56-22-10-9-11-23-56)124-76(136)60(101)24-12-14-39-99/h9-11,22-23,32-35,51,54-55,60-73,133H,7-8,12-21,24-31,36-50,52-53,99-101H2,1-6H3,(H2,102,134)(H,111,117)(H,116,137)(H,118,143)(H,119,138)(H,120,142)(H,121,139)(H,122,146)(H,123,140)(H,124,136)(H,125,144)(H,126,141)(H,127,152)(H,128,151)(H,129,145)(H,130,147)(H,149,150)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,97-/s2
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0.130n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039604
PNG
((+)-1''-(3-Iodo-benzyl)-4-phenyl-[1,3'']bipiperidi...)
Show SMILES O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C23H29IN2O/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50349870
PNG
(CHEMBL1813594)
Show SMILES COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1
Show InChI InChI=1S/C24H29N3O3/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,25,28)
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0.140n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter


Bioorg Med Chem 19: 3502-11 (2011)


Article DOI: 10.1016/j.bmc.2011.04.021
BindingDB Entry DOI: 10.7270/Q25X2990
More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257219
PNG
(CHEMBL4059541)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)N(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C95H156BrN35O20/c1-6-7-24-63(84(144)127-95(4,5)89(150)125-69(88(148)149)48-56-31-33-57(96)34-32-56)120-85(145)71-29-18-43-129(71)74(134)51-114-76(136)60(25-12-14-38-98)116-82(142)68(49-58-50-109-53-115-58)123-83(143)70(52-132)124-80(140)66(46-54(2)3)126-94(151)131(45-20-42-113-93(107)108)128-86(146)72-30-19-44-130(72)87(147)65(28-17-41-112-92(105)106)121-79(139)64(35-36-73(100)133)119-78(138)61(26-15-39-110-90(101)102)117-77(137)62(27-16-40-111-91(103)104)118-81(141)67(47-55-21-9-8-10-22-55)122-75(135)59(99)23-11-13-37-97/h8-10,21-22,31-34,50,53-54,59-72,132H,6-7,11-20,23-30,35-49,51-52,97-99H2,1-5H3,(H2,100,133)(H,109,115)(H,114,136)(H,116,142)(H,117,137)(H,118,141)(H,119,138)(H,120,145)(H,121,139)(H,122,135)(H,123,143)(H,124,140)(H,125,150)(H,126,151)(H,127,144)(H,128,146)(H,148,149)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/s2
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0.140n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257230
PNG
(CHEMBL4076754)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C96H157BrN34O20/c1-6-7-24-64(86(145)129-96(4,5)91(151)128-70(90(149)150)48-56-32-34-57(97)35-33-56)122-87(146)72-30-19-44-130(72)75(134)51-115-77(136)60(25-12-14-39-99)117-84(143)69(49-58-50-110-53-116-58)126-85(144)71(52-132)127-82(141)67(46-54(2)3)125-80(139)63(28-17-42-113-94(106)107)121-88(147)73-31-20-45-131(73)89(148)66(29-18-43-114-95(108)109)123-81(140)65(36-37-74(101)133)120-79(138)61(26-15-40-111-92(102)103)118-78(137)62(27-16-41-112-93(104)105)119-83(142)68(47-55-21-9-8-10-22-55)124-76(135)59(100)23-11-13-38-98/h8-10,21-22,32-35,50,53-54,59-73,132H,6-7,11-20,23-31,36-49,51-52,98-100H2,1-5H3,(H2,101,133)(H,110,116)(H,115,136)(H,117,143)(H,118,137)(H,119,142)(H,120,138)(H,121,147)(H,122,146)(H,123,140)(H,124,135)(H,125,139)(H,126,144)(H,127,141)(H,128,151)(H,129,145)(H,149,150)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H4,108,109,114)/t59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-/s2
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0.140n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257252
PNG
(CHEMBL4076953)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)N(CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C95H156BrN35O20/c1-6-7-24-63(83(143)127-95(4,5)89(150)125-69(88(148)149)47-56-32-34-57(96)35-33-56)120-85(145)71-30-19-44-129(71)74(134)50-114-76(136)60(25-12-14-39-98)116-81(141)68(48-58-49-109-53-115-58)124-82(142)70(52-132)126-94(151)131(51-54(2)3)128-84(144)64(28-17-42-112-92(105)106)121-86(146)72-31-20-45-130(72)87(147)66(29-18-43-113-93(107)108)122-79(139)65(36-37-73(100)133)119-78(138)61(26-15-40-110-90(101)102)117-77(137)62(27-16-41-111-91(103)104)118-80(140)67(46-55-21-9-8-10-22-55)123-75(135)59(99)23-11-13-38-97/h8-10,21-22,32-35,49,53-54,59-72,132H,6-7,11-20,23-31,36-48,50-52,97-99H2,1-5H3,(H2,100,133)(H,109,115)(H,114,136)(H,116,141)(H,117,137)(H,118,140)(H,119,138)(H,120,145)(H,121,146)(H,122,139)(H,123,135)(H,124,142)(H,125,150)(H,126,151)(H,127,143)(H,128,144)(H,148,149)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/s2
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0.150n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257234
PNG
(CHEMBL4103607)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C70H111BrN22O16/c1-7-8-15-44(59(101)90-69(4,5)65(108)88-49(64(106)107)32-40-21-23-41(71)24-22-40)84-61(103)51-19-13-30-92(51)54(96)36-80-55(97)43(16-9-10-27-72)83-57(99)48(33-42-35-77-38-81-42)87-58(100)50(37-94)89-66(109)70(6,34-39(2)3)91-60(102)45(17-11-28-78-67(73)74)85-62(104)52-20-14-31-93(52)63(105)47(18-12-29-79-68(75)76)86-56(98)46-25-26-53(95)82-46/h21-24,35,38-39,43-52,94H,7-20,25-34,36-37,72H2,1-6H3,(H,77,81)(H,80,97)(H,82,95)(H,83,99)(H,84,103)(H,85,104)(H,86,98)(H,87,100)(H,88,108)(H,89,109)(H,90,101)(H,91,102)(H,106,107)(H4,73,74,78)(H4,75,76,79)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,70-/s2
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0.170n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257232
PNG
(CHEMBL4061039)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C97H159BrN34O20/c1-7-8-25-64(84(144)129-96(4,5)90(151)127-70(89(149)150)48-57-33-35-58(98)36-34-57)122-86(146)72-31-20-45-131(72)75(135)52-116-77(137)61(26-13-15-40-100)118-82(142)69(49-59-51-111-54-117-59)126-83(143)71(53-133)128-91(152)97(6,50-55(2)3)130-85(145)65(29-18-43-114-94(107)108)123-87(147)73-32-21-46-132(73)88(148)67(30-19-44-115-95(109)110)124-80(140)66(37-38-74(102)134)121-79(139)62(27-16-41-112-92(103)104)119-78(138)63(28-17-42-113-93(105)106)120-81(141)68(47-56-22-10-9-11-23-56)125-76(136)60(101)24-12-14-39-99/h9-11,22-23,33-36,51,54-55,60-73,133H,7-8,12-21,24-32,37-50,52-53,99-101H2,1-6H3,(H2,102,134)(H,111,117)(H,116,137)(H,118,142)(H,119,138)(H,120,141)(H,121,139)(H,122,146)(H,123,147)(H,124,140)(H,125,136)(H,126,143)(H,127,151)(H,128,152)(H,129,144)(H,130,145)(H,149,150)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,97-/s2
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0.180n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50257229
PNG
(CHEMBL4098390)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1/C96H157BrN34O20/c1-6-7-24-64(86(145)129-96(4,5)91(151)128-70(90(149)150)48-56-32-34-57(97)35-33-56)122-87(146)72-30-19-44-130(72)75(134)51-115-77(136)60(25-12-14-39-99)117-84(143)69(49-58-50-110-53-116-58)126-85(144)71(52-132)127-82(141)67(46-54(2)3)125-80(139)63(28-17-42-113-94(106)107)121-88(147)73-31-20-45-131(73)89(148)66(29-18-43-114-95(108)109)123-81(140)65(36-37-74(101)133)120-79(138)61(26-15-40-111-92(102)103)118-78(137)62(27-16-41-112-93(104)105)119-83(142)68(47-55-21-9-8-10-22-55)124-76(135)59(100)23-11-13-38-98/h8-10,21-22,32-35,50,53-54,59-73,132H,6-7,11-20,23-31,36-49,51-52,98-100H2,1-5H3,(H2,101,133)(H,110,116)(H,115,136)(H,117,143)(H,118,137)(H,119,142)(H,120,138)(H,121,147)(H,122,146)(H,123,140)(H,124,135)(H,125,139)(H,126,144)(H,127,141)(H,128,151)(H,129,145)(H,149,150)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H4,108,109,114)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/s2
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0.190n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072612
PNG
(CHEMBL3409584)
Show SMILES OCC(c1cc(Cl)cc(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22Cl2N4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)
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0.200n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072553
PNG
(CHEMBL3409599)
Show SMILES OCC(c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1/C22H21Cl2FN4O3/c23-16-2-1-13(9-18(16)25)19(12-30)29-6-3-14(10-20(29)31)21-17(24)11-26-22(28-21)27-15-4-7-32-8-5-15/h1-3,6,9-11,15,19,30H,4-5,7-8,12H2,(H,26,27,28)
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0.200n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072613
PNG
(CHEMBL3409587)
Show SMILES OC[C@H](c1cccc(F)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H23FN4O3/c23-17-3-1-2-16(12-17)20(14-28)27-9-5-15(13-21(27)29)19-4-8-24-22(26-19)25-18-6-10-30-11-7-18/h1-5,8-9,12-13,18,20,28H,6-7,10-11,14H2,(H,24,25,26)/t20-/s2
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0.200n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/s2
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0.220n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/s2
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0.220n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity to VAChT


Bioorg Med Chem 20: 4422-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.045
BindingDB Entry DOI: 10.7270/Q29K4C9C
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50349866
PNG
(CHEMBL160296 | CHEMBL1813590 | UNC10108016 | US915...)
Show SMILES COc1ccccc1N1CCN(CCCCOc2ccc3CCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C24H31N3O3/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28)
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0.220n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter


Bioorg Med Chem 19: 3502-11 (2011)


Article DOI: 10.1016/j.bmc.2011.04.021
BindingDB Entry DOI: 10.7270/Q25X2990
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356582
PNG
(CHEMBL1910126)
Show SMILES Cc1nc2C(=O)N(CC(=O)NCc3cccnc3)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H21Cl2N5O2/c1-13-17(8-26)21(16-5-4-15(24)7-19(16)25)18-11-30(23(32)22(18)29-13)12-20(31)28-10-14-3-2-6-27-9-14/h2-7,9H,8,10-12,26H2,1H3,(H,28,31)
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0.260n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50349867
PNG
(CHEMBL1813591)
Show SMILES FCCOc1ccccc1N1CCN(CCCCOc2ccc3CCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C25H32FN3O3/c26-11-18-32-24-6-2-1-5-23(24)29-15-13-28(14-16-29)12-3-4-17-31-21-9-7-20-8-10-25(30)27-22(20)19-21/h1-2,5-7,9,19H,3-4,8,10-18H2,(H,27,30)
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0.260n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]ABN from human recombinant D2L receptor expressed in HEK cells after 60 mins by gamma counter


Bioorg Med Chem 19: 3502-11 (2011)


Article DOI: 10.1016/j.bmc.2011.04.021
BindingDB Entry DOI: 10.7270/Q25X2990
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356591
PNG
(CHEMBL1910117)
Show SMILES CN(C)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-15(12)21)14-8-25(9-16(26)24(2)3)19(27)18(14)23-10/h4-6H,7-9,22H2,1-3H3
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0.270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356589
PNG
(CHEMBL1910119)
Show SMILES Cc1nc2C(=O)N(CC(=O)N3CCC(CC3)C(N)=O)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H25Cl2N5O3/c1-12-16(9-26)20(15-3-2-14(24)8-18(15)25)17-10-30(23(33)21(17)28-12)11-19(31)29-6-4-13(5-7-29)22(27)32/h2-3,8,13H,4-7,9-11,26H2,1H3,(H2,27,32)
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0.290n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50120625
PNG
(CHEMBL3618330)
Show SMILES CNC1CCN(C1)c1ccc(cn1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1/C22H21ClN6O/c1-24-18-8-9-27(13-18)21-7-6-19(11-25-21)28-14-26-29-12-16(10-20(29)22(28)30)15-2-4-17(23)5-3-15/h2-7,10-12,14,18,24H,8-9,13H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis


Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072599
PNG
(CHEMBL3409589)
Show SMILES OC[C@H](c1ccc(F)c(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22ClFN4O3/c23-17-11-15(1-2-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)/t20-/s2
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM120098
PNG
(US8697715, 57 | US9259470, 57)
Show SMILES OC[C@H](c1cccc(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H23ClN4O3/c23-17-3-1-2-16(12-17)20(14-28)27-9-5-15(13-21(27)29)19-4-8-24-22(26-19)25-18-6-10-30-11-7-18/h1-5,8-9,12-13,18,20,28H,6-7,10-11,14H2,(H,24,25,26)/t20-/s2
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50442192
PNG
(CHEMBL2441845)
Show SMILES Cc1[nH]c2cn(CCC(O)=O)c(=O)c2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H17Cl2N3O3/c1-9-12(7-21)16(11-3-2-10(19)6-13(11)20)17-14(22-9)8-23(18(17)26)5-4-15(24)25/h2-3,6,8,22H,4-5,7,21H2,1H3,(H,24,25)
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of DPP9 (unknown origin)


J Med Chem 56: 7343-57 (2013)


Article DOI: 10.1021/jm4008906
BindingDB Entry DOI: 10.7270/Q2N01806
More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50014619
PNG
(CHEMBL3184840)
Show SMILES CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma count...


J Med Chem 60: 6408-6427 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072610
PNG
(CHEMBL3409582)
Show SMILES OCC(c1ccc(F)c(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22ClFN4O3/c23-17-11-15(1-2-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356585
PNG
(CHEMBL1910123)
Show SMILES Cc1nc2C(=O)N(CC(=O)N3CCCC3)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H22Cl2N4O2/c1-12-15(9-24)19(14-5-4-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-6-2-3-7-26/h4-5,8H,2-3,6-7,9-11,24H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072557
PNG
(CHEMBL3409408)
Show SMILES Clc1ccc(Cn2ccc(cc2=O)-c2ccnc(NC3CCOCC3)n2)cc1
Show InChI InChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)14-26-10-6-16(13-20(26)27)19-5-9-23-21(25-19)24-18-7-11-28-12-8-18/h1-6,9-10,13,18H,7-8,11-12,14H2,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356584
PNG
(CHEMBL1910124)
Show SMILES Cc1nc2C(=O)N(CC(=O)N3CCOCC3)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H22Cl2N4O3/c1-12-15(9-24)19(14-3-2-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-4-6-30-7-5-26/h2-3,8H,4-7,9-11,24H2,1H3
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50241083
PNG
(6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1...)
Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
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0.340n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat MCHR1


Bioorg Med Chem Lett 25: 2793-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.008
BindingDB Entry DOI: 10.7270/Q29C7053
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356592
PNG
(CHEMBL1910116)
Show SMILES CNC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C18H18Cl2N4O2/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-24(8-15(25)22-2)18(26)17(13)23-9/h3-5H,6-8,21H2,1-2H3,(H,22,25)
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0.370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072601
PNG
(CHEMBL3409572)
Show SMILES OCC(c1ccccc1Cl)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H23ClN4O3/c23-18-4-2-1-3-17(18)20(14-28)27-10-6-15(13-21(27)29)19-5-9-24-22(26-19)25-16-7-11-30-12-8-16/h1-6,9-10,13,16,20,28H,7-8,11-12,14H2,(H,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072609
PNG
(CHEMBL3409581)
Show SMILES OCC(c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22ClFN4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356583
PNG
(CHEMBL1910125)
Show SMILES Cc1nc2C(=O)N(CC(=O)Nc3ccnn3C)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H20Cl2N6O2/c1-11-14(8-24)19(13-4-3-12(22)7-16(13)23)15-9-29(21(31)20(15)26-11)10-18(30)27-17-5-6-25-28(17)2/h3-7H,8-10,24H2,1-2H3,(H,27,30)
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50065585
PNG
(5-(4-Chloro-3-methyl-phenyl)-9-fluoro-2,2,4-trimet...)
Show SMILES CC1=CC(C)(C)Nc2ccc3-c4cc(F)ccc4OC(c4ccc(Cl)c(C)c4)c3c12
Show InChI InChI=1/C26H23ClFNO/c1-14-11-16(5-8-20(14)27)25-24-18(19-12-17(28)6-10-22(19)30-25)7-9-21-23(24)15(2)13-26(3,4)29-21/h5-13,25,29H,1-4H3
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0.400n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells


J Med Chem 41: 2779-85 (1998)


Article DOI: 10.1021/jm980190c
BindingDB Entry DOI: 10.7270/Q2CV4JFM
More data for this
Ligand-Target Pair
GPR24


(RAT)
BDBM50120624
PNG
(CHEMBL3618324)
Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H25ClN4O3/c1-32-24-15-21(8-9-23(24)33-13-12-28-10-2-3-11-28)29-17-27-30-16-19(14-22(30)25(29)31)18-4-6-20(26)7-5-18/h4-9,14-17H,2-3,10-13H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis


Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50120625
PNG
(CHEMBL3618330)
Show SMILES CNC1CCN(C1)c1ccc(cn1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1/C22H21ClN6O/c1-24-18-8-9-27(13-18)21-7-6-19(11-25-21)28-14-26-29-12-16(10-20(29)22(28)30)15-2-4-17(23)5-3-15/h2-7,10-12,14,18,24H,8-9,13H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50021717
PNG
(CHEMBL3298414)
Show SMILES OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(F)c(Cl)c1
Show InChI InChI=1/C21H25ClFN5O3/c22-16-9-13(1-2-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/s2
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072460
PNG
(CHEMBL3409603)
Show SMILES OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1ccnc(NC2COC2)n1
Show InChI InChI=1/C20H18ClFN4O3/c21-15-2-1-13(7-16(15)22)18(9-27)26-6-4-12(8-19(26)28)17-3-5-23-20(25-17)24-14-10-29-11-14/h1-8,14,18,27H,9-11H2,(H,23,24,25)/t18-/s2
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072556
PNG
(CHEMBL3409407)
Show SMILES Clc1cccc(Cn2ccc(cc2=O)-c2ccnc(NC3CCOCC3)n2)c1
Show InChI InChI=1S/C21H21ClN4O2/c22-17-3-1-2-15(12-17)14-26-9-5-16(13-20(26)27)19-4-8-23-21(25-19)24-18-6-10-28-11-7-18/h1-5,8-9,12-13,18H,6-7,10-11,14H2,(H,23,24,25)
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50356590
PNG
(CHEMBL1910118)
Show SMILES CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C21H24Cl2N4O2/c1-4-26(5-2)18(28)11-27-10-16-19(14-7-6-13(22)8-17(14)23)15(9-24)12(3)25-20(16)21(27)29/h6-8H,4-5,9-11,24H2,1-3H3
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.074
BindingDB Entry DOI: 10.7270/Q28W3DQK
More data for this
Ligand-Target Pair
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