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Compile Data Set for Download or QSAR

Found 4445 hits with Last Name = 'shaw' and Initial = 'a'   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342639
PNG
(CHEMBL1770729 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CC1(CCCO1)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C31H34F2N6O4/c1-30(10-4-16-42-30)24-17-35-27-23(9-8-19(18-39(24)27)20-5-2-7-22(32)25(20)33)36-28(40)38-14-11-31(12-15-38)21-6-3-13-34-26(21)37-29(41)43-31/h2-3,5-7,13,17,19,23H,4,8-12,14-16,18H2,1H3,(H,36,40)(H,34,37,41)/t19-,23-,30?/m1/s1
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0.0360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342638
PNG
(CHEMBL1770728 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CCC(CC)(OC)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C32H38F2N6O4/c1-4-31(5-2,43-3)25-18-36-28-24(12-11-20(19-40(25)28)21-8-6-10-23(33)26(21)34)37-29(41)39-16-13-32(14-17-39)22-9-7-15-35-27(22)38-30(42)44-32/h6-10,15,18,20,24H,4-5,11-14,16-17,19H2,1-3H3,(H,37,41)(H,35,38,42)/t20-,24-/m1/s1
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0.0390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342625
PNG
(CHEMBL1770715 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COC(C)(C)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C30H35F2N7O3/c1-30(2,42-3)24-16-34-27-22(10-9-18(17-38(24)27)20-6-4-7-21(31)25(20)32)35-28(40)37-14-11-19(12-15-37)39-23-8-5-13-33-26(23)36-29(39)41/h4-8,13,16,18-19,22H,9-12,14-15,17H2,1-3H3,(H,35,40)(H,33,36,41)/t18-,22-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342636
PNG
(CHEMBL1770726 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CCOC(C)(C)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C31H36F2N6O4/c1-4-42-30(2,3)24-17-35-27-23(11-10-19(18-39(24)27)20-7-5-9-22(32)25(20)33)36-28(40)38-15-12-31(13-16-38)21-8-6-14-34-26(21)37-29(41)43-31/h5-9,14,17,19,23H,4,10-13,15-16,18H2,1-3H3,(H,36,40)(H,34,37,41)/t19-,23-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342634
PNG
(CHEMBL1770724 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COC(C)(C)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C30H34F2N6O4/c1-29(2,41-3)23-16-34-26-22(10-9-18(17-38(23)26)19-6-4-8-21(31)24(19)32)35-27(39)37-14-11-30(12-15-37)20-7-5-13-33-25(20)36-28(40)42-30/h4-8,13,16,18,22H,9-12,14-15,17H2,1-3H3,(H,35,39)(H,33,36,40)/t18-,22-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor 3


(Homo sapiens (Human))
BDBM50091753
PNG
(CHEMBL405854 | H-Ser-Leu-Arg-Arg-Ser-Ser-cyclic(Cy...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO
Show InChI InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,99-/m0/s1
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0.0590n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061031
PNG
((S)-1-[(S)-2-(4-Benzenesulfonylaminocarbonyl-benzo...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C39H45F2N5O8S/c1-24(2)31(33(47)39(40,41)38(52)42-22-21-26-12-7-5-8-13-26)43-36(50)30-16-11-23-46(30)37(51)32(25(3)4)44-34(48)27-17-19-28(20-18-27)35(49)45-55(53,54)29-14-9-6-10-15-29/h5-10,12-15,17-20,24-25,30-32H,11,16,21-23H2,1-4H3,(H,42,52)(H,43,50)(H,44,48)(H,45,49)/t30-,31-,32-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50175518
PNG
((3R,7S)-7-((R)-2-Mercapto-3-phenyl-propionylamino)...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](Cc1ccccc21)NC(=O)[C@H](S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18-,19?,20+,21+/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of neutral endopeptidase (NEP).


Bioorg Med Chem Lett 6: 957-962 (1996)


Article DOI: 10.1016/0960-894X(96)00149-7
BindingDB Entry DOI: 10.7270/Q2BV7GMV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342630
PNG
(CHEMBL1770720 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)Nc3ncccc43)c3ncc(CC(F)(F)F)n3C2)c1F |r|
Show InChI InChI=1S/C28H27F5N6O3/c29-20-5-1-3-18(22(20)30)16-6-7-21(24-35-14-17(39(24)15-16)13-28(31,32)33)36-25(40)38-11-8-27(9-12-38)19-4-2-10-34-23(19)37-26(41)42-27/h1-5,10,14,16,21H,6-9,11-13,15H2,(H,36,40)(H,34,37,41)/t16-,21-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor 3


(Homo sapiens (Human))
BDBM50091751
PNG
(CHEMBL411542 | Cyclic-(Cys-Phe-Gly-Gly-Arg-Ile-Asp...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(O)=O)[C@@H](C)CC
Show InChI InChI=1S/C70H114N24O22S2/c1-8-35(5)55-66(113)83-28-50(98)84-37(7)57(104)88-42(19-20-48(72)96)62(109)92-46(31-95)61(108)82-29-52(100)86-43(23-34(3)4)59(106)81-30-53(101)87-47(68(115)116)33-118-117-32-39(71)58(105)90-44(24-38-15-11-10-12-16-38)60(107)80-26-49(97)79-27-51(99)85-40(17-13-21-77-69(73)74)63(110)94-56(36(6)9-2)67(114)91-45(25-54(102)103)65(112)89-41(64(111)93-55)18-14-22-78-70(75)76/h10-12,15-16,34-37,39-47,55-56,95H,8-9,13-14,17-33,71H2,1-7H3,(H2,72,96)(H,79,97)(H,80,107)(H,81,106)(H,82,108)(H,83,113)(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,104)(H,89,112)(H,90,105)(H,91,114)(H,92,109)(H,93,111)(H,94,110)(H,102,103)(H,115,116)(H4,73,74,77)(H4,75,76,78)/t35-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor


(Homo sapiens (Human))
BDBM50091751
PNG
(CHEMBL411542 | Cyclic-(Cys-Phe-Gly-Gly-Arg-Ile-Asp...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(O)=O)[C@@H](C)CC
Show InChI InChI=1S/C70H114N24O22S2/c1-8-35(5)55-66(113)83-28-50(98)84-37(7)57(104)88-42(19-20-48(72)96)62(109)92-46(31-95)61(108)82-29-52(100)86-43(23-34(3)4)59(106)81-30-53(101)87-47(68(115)116)33-118-117-32-39(71)58(105)90-44(24-38-15-11-10-12-16-38)60(107)80-26-49(97)79-27-51(99)85-40(17-13-21-77-69(73)74)63(110)94-56(36(6)9-2)67(114)91-45(25-54(102)103)65(112)89-41(64(111)93-55)18-14-22-78-70(75)76/h10-12,15-16,34-37,39-47,55-56,95H,8-9,13-14,17-33,71H2,1-7H3,(H2,72,96)(H,79,97)(H,80,107)(H,81,106)(H,82,108)(H,83,113)(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,104)(H,89,112)(H,90,105)(H,91,114)(H,92,109)(H,93,111)(H,94,110)(H,102,103)(H,115,116)(H4,73,74,77)(H4,75,76,78)/t35-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342633
PNG
(CHEMBL1770723 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COCc1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C28H30F2N6O4/c1-39-16-18-14-32-25-22(8-7-17(15-36(18)25)19-4-2-6-21(29)23(19)30)33-26(37)35-12-9-28(10-13-35)20-5-3-11-31-24(20)34-27(38)40-28/h2-6,11,14,17,22H,7-10,12-13,15-16H2,1H3,(H,33,37)(H,31,34,38)/t17-,22-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342612
PNG
(CHEMBL1770557 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3ncc(CC(F)(F)F)n3C2)c1F |r|
Show InChI InChI=1S/C28H28F5N7O2/c29-20-4-1-3-19(23(20)30)16-6-7-21(25-35-14-18(39(25)15-16)13-28(31,32)33)36-26(41)38-11-8-17(9-12-38)40-22-5-2-10-34-24(22)37-27(40)42/h1-5,10,14,16-17,21H,6-9,11-13,15H2,(H,36,41)(H,34,37,42)/t16-,21-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342637
PNG
(CHEMBL1770727 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CC(C)(OCC(F)(F)F)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C31H33F5N6O4/c1-29(2,45-17-31(34,35)36)23-15-38-26-22(9-8-18(16-42(23)26)19-5-3-7-21(32)24(19)33)39-27(43)41-13-10-30(11-14-41)20-6-4-12-37-25(20)40-28(44)46-30/h3-7,12,15,18,22H,8-11,13-14,16-17H2,1-2H3,(H,39,43)(H,37,40,44)/t18-,22-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342632
PNG
(CHEMBL1770722 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F |r|
Show InChI InChI=1S/C27H26F5N7O3/c28-18-5-1-3-16(21(18)29)15-6-7-19(23-37-36-20(39(23)14-15)13-27(30,31)32)34-24(40)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-25(41)42-26/h1-5,10,15,19H,6-9,11-14H2,(H,34,40)(H,33,35,41)/t15-,19-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50224426
PNG
(CHEMBL238276 | N-{(3R,6S)-6-(2,3-difluorophenyl)-2...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C(=O)N(CCOC(F)(F)F)C2)c1F
Show InChI InChI=1S/C27H29F5N6O4/c28-19-4-1-3-18(22(19)29)16-6-7-20(24(39)37(15-16)13-14-42-27(30,31)32)34-25(40)36-11-8-17(9-12-36)38-21-5-2-10-33-23(21)35-26(38)41/h1-5,10,16-17,20H,6-9,11-15H2,(H,34,40)(H,33,35,41)/t16-,20-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306528
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:15|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3/t19-,20-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB2 receptor


Bioorg Med Chem Lett 20: 1424-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.092
BindingDB Entry DOI: 10.7270/Q2PC32GV
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50001285
PNG
((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...)
Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
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0.200n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]-LTD4 from Cysteinyl leukotriene D4 receptor in guinea pig lung membranes


J Med Chem 34: 1235-42 (1991)


BindingDB Entry DOI: 10.7270/Q2K936HB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50306528
PNG
((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:15|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3/t19-,20-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB1 receptor


Bioorg Med Chem Lett 20: 1424-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.092
BindingDB Entry DOI: 10.7270/Q2PC32GV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342635
PNG
(CHEMBL1770725 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CC(C)(O)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C29H32F2N6O4/c1-28(2,40)22-15-33-25-21(9-8-17(16-37(22)25)18-5-3-7-20(30)23(18)31)34-26(38)36-13-10-29(11-14-36)19-6-4-12-32-24(19)35-27(39)41-29/h3-7,12,15,17,21,40H,8-11,13-14,16H2,1-2H3,(H,34,38)(H,32,35,39)/t17-,21-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50009075
PNG
(CHEMBL22033 | ICI 198615 | ICI-198615 | [1-(4-Benz...)
Show SMILES COc1cc(ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]-LTD4 from LTD4 receptor in guinea pig lung membranes


J Med Chem 34: 1235-42 (1991)


BindingDB Entry DOI: 10.7270/Q2K936HB
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50009073
PNG
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
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0.300n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]-LTD4 from Cysteinyl leukotriene D4 receptor in guinea pig lung membranes


J Med Chem 34: 1235-42 (1991)


BindingDB Entry DOI: 10.7270/Q2K936HB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Atrial natriuretic peptide receptor


(Homo sapiens (Human))
BDBM50091758
PNG
((S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbam...)
Show SMILES CC[C@H](C)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C43H59N9O8/c1-6-25(3)24-47-40(58)33(13-10-20-46-43(44)45)50-41(59)34(23-36(54)55)51-42(60)37(26(4)7-2)52-38(56)27(5)48-35(53)21-28-14-18-32(19-15-28)49-39(57)31-17-16-29-11-8-9-12-30(29)22-31/h8-9,11-12,14-19,22,25-27,33-34,37H,6-7,10,13,20-21,23-24H2,1-5H3,(H,47,58)(H,48,53)(H,49,57)(H,50,59)(H,51,60)(H,52,56)(H,54,55)(H4,44,45,46)/t25-,26-,27-,33-,34-,37-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50224419
PNG
(CHEMBL237662 | N-[(3R,6S)-6-(2,3-difluorophenyl)-1...)
Show SMILES COCCN1C[C@@H](CC[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O)c1cccc(F)c1F
Show InChI InChI=1S/C27H32F2N6O4/c1-39-15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38/h2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38)/t17-,21-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor 3


(Homo sapiens (Human))
BDBM50091758
PNG
((S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbam...)
Show SMILES CC[C@H](C)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C43H59N9O8/c1-6-25(3)24-47-40(58)33(13-10-20-46-43(44)45)50-41(59)34(23-36(54)55)51-42(60)37(26(4)7-2)52-38(56)27(5)48-35(53)21-28-14-18-32(19-15-28)49-39(57)31-17-16-29-11-8-9-12-30(29)22-31/h8-9,11-12,14-19,22,25-27,33-34,37H,6-7,10,13,20-21,23-24H2,1-5H3,(H,47,58)(H,48,53)(H,49,57)(H,50,59)(H,51,60)(H,52,56)(H,54,55)(H4,44,45,46)/t25-,26-,27-,33-,34-,37-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061028
PNG
((S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3-methyl-but...)
Show SMILES COc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNCc1ccccc1
Show InChI InChI=1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061047
PNG
(((S)-2,2-Difluoro-5-methyl-4-{[(S)-1-((S)-3-methyl...)
Show SMILES CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C29H42F2N4O7/c1-6-7-16-41-27(39)32-17-29(30,31)24(36)22(18(2)3)33-25(37)21-14-11-15-35(21)26(38)23(19(4)5)34-28(40)42-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,6-7,11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061043
PNG
(CHEMBL106592 | [(S)-1-((S)-2-{(S)-3,3-Difluoro-1-i...)
Show SMILES CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNC(=O)c1cccnc1
Show InChI InChI=1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061037
PNG
(CHEMBL302961 | {(S)-1-[(S)-2-((S)-3-Carbamoyl-3,3-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(N)=O
Show InChI InChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(28)35)29-21(33)17-11-8-12-31(17)22(34)19(15(3)4)30-24(36)37-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342624
PNG
(CHEMBL1770714 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COCc1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C28H31F2N7O3/c1-40-16-19-14-32-26-22(8-7-17(15-36(19)26)20-4-2-5-21(29)24(20)30)33-27(38)35-12-9-18(10-13-35)37-23-6-3-11-31-25(23)34-28(37)39/h2-6,11,14,17-18,22H,7-10,12-13,15-16H2,1H3,(H,33,38)(H,31,34,39)/t17-,22-/m1/s1
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0.380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342629
PNG
(CHEMBL1770719 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COC(C)(C)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C30H34F2N6O3/c1-29(2,41-3)23-16-34-26-22(10-9-18(17-38(23)26)19-6-4-8-21(31)24(19)32)35-28(40)37-14-11-30(12-15-37)20-7-5-13-33-25(20)36-27(30)39/h4-8,13,16,18,22H,9-12,14-15,17H2,1-3H3,(H,35,40)(H,33,36,39)/t18-,22-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor 3


(Homo sapiens (Human))
BDBM50091752
PNG
((S)-3-{(2S,3S)-2-[(S)-5-Guanidino-2-(2-{4-[(naphth...)
Show SMILES CC[C@H](C)CNC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C43H59N9O8/c1-6-25(3)24-47-38(56)27(5)48-41(59)34(23-36(54)55)51-42(60)37(26(4)7-2)52-40(58)33(13-10-20-46-43(44)45)50-35(53)21-28-14-18-32(19-15-28)49-39(57)31-17-16-29-11-8-9-12-30(29)22-31/h8-9,11-12,14-19,22,25-27,33-34,37H,6-7,10,13,20-21,23-24H2,1-5H3,(H,47,56)(H,48,59)(H,49,57)(H,50,53)(H,51,60)(H,52,58)(H,54,55)(H4,44,45,46)/t25-,26-,27-,33-,34-,37-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor


(Homo sapiens (Human))
BDBM50091752
PNG
((S)-3-{(2S,3S)-2-[(S)-5-Guanidino-2-(2-{4-[(naphth...)
Show SMILES CC[C@H](C)CNC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C43H59N9O8/c1-6-25(3)24-47-38(56)27(5)48-41(59)34(23-36(54)55)51-42(60)37(26(4)7-2)52-40(58)33(13-10-20-46-43(44)45)50-35(53)21-28-14-18-32(19-15-28)49-39(57)31-17-16-29-11-8-9-12-30(29)22-31/h8-9,11-12,14-19,22,25-27,33-34,37H,6-7,10,13,20-21,23-24H2,1-5H3,(H,47,56)(H,48,59)(H,49,57)(H,50,53)(H,51,60)(H,52,58)(H,54,55)(H4,44,45,46)/t25-,26-,27-,33-,34-,37-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50289194
PNG
((S)-2-[(S)-4-((R)-2-Mercapto-3-phenyl-propionylami...)
Show SMILES CC(C)C[C@H](N1Cc2ccccc2C[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C25H30N2O4S/c1-16(2)12-21(25(30)31)27-15-19-11-7-6-10-18(19)14-20(24(27)29)26-23(28)22(32)13-17-8-4-3-5-9-17/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,26,28)(H,30,31)/t20-,21-,22+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of neutral endopeptidase (NEP).


Bioorg Med Chem Lett 6: 957-962 (1996)


Article DOI: 10.1016/0960-894X(96)00149-7
BindingDB Entry DOI: 10.7270/Q2BV7GMV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM154981
PNG
(US9000043, 1)
Show SMILES CC(C)[C@@H](OCCOc1ccccc1)C(=O)N[C@@H](C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1/C22H27NO5/c1-15(2)20(28-14-13-27-19-7-5-4-6-8-19)21(24)23-16(3)17-9-11-18(12-10-17)22(25)26/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16-,20+/s2
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0.450n/an/an/an/an/an/a7.4n/a



Eli Lilly and Company

US Patent


Assay Description
hEP1 and hEP4 membranes are prepared from recombinant HEK293 cells stably expressing the human EP1 (Genbank accession number AY275470) or EP4 (Genban...


US Patent US9000043 (2015)


BindingDB Entry DOI: 10.7270/Q26T0KCQ
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor 3


(Homo sapiens (Human))
BDBM50091761
PNG
((S)-N-[(S)-4-Guanidino-1-((S)-2-methyl-butylcarbam...)
Show SMILES CC[C@H](C)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C46H66N12O8/c1-5-27(3)26-53-41(63)34(13-9-21-51-45(47)48)56-43(65)36(25-38(60)61)57-44(66)39(28(4)6-2)58-42(64)35(14-10-22-52-46(49)50)55-37(59)23-29-15-19-33(20-16-29)54-40(62)32-18-17-30-11-7-8-12-31(30)24-32/h7-8,11-12,15-20,24,27-28,34-36,39H,5-6,9-10,13-14,21-23,25-26H2,1-4H3,(H,53,63)(H,54,62)(H,55,59)(H,56,65)(H,57,66)(H,58,64)(H,60,61)(H4,47,48,51)(H4,49,50,52)/t27-,28-,34-,35-,36-,39-/m0/s1
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0.480n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342631
PNG
(CHEMBL1770721 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F |r|
Show InChI InChI=1S/C27H26F5N7O2/c28-18-5-1-3-16(21(18)29)15-6-7-19(23-37-36-20(39(23)14-15)13-27(30,31)32)34-25(41)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-24(26)40/h1-5,10,15,19H,6-9,11-14H2,(H,34,41)(H,33,35,40)/t15-,19-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor 3


(Homo sapiens (Human))
BDBM50091757
PNG
(CHEMBL264744 | Cyclic-(Cys-Phe-Gly-Gly-Ala-Ile-Asp...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(O)=O)[C@@H](C)CC
Show InChI InChI=1S/C67H107N21O22S2/c1-9-33(5)53-64(107)77-26-49(93)78-35(7)55(98)82-40(18-19-46(69)90)61(104)86-44(29-89)60(103)76-27-50(94)80-41(21-32(3)4)58(101)75-28-51(95)81-45(66(109)110)31-112-111-30-38(68)57(100)84-42(22-37-15-12-11-13-16-37)59(102)74-24-47(91)73-25-48(92)79-36(8)56(99)87-54(34(6)10-2)65(108)85-43(23-52(96)97)63(106)83-39(62(105)88-53)17-14-20-72-67(70)71/h11-13,15-16,32-36,38-45,53-54,89H,9-10,14,17-31,68H2,1-8H3,(H2,69,90)(H,73,91)(H,74,102)(H,75,101)(H,76,103)(H,77,107)(H,78,93)(H,79,92)(H,80,94)(H,81,95)(H,82,98)(H,83,106)(H,84,100)(H,85,108)(H,86,104)(H,87,99)(H,88,105)(H,96,97)(H,109,110)(H4,70,71,72)/t33-,34-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,53-,54-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor


(Homo sapiens (Human))
BDBM50091757
PNG
(CHEMBL264744 | Cyclic-(Cys-Phe-Gly-Gly-Ala-Ile-Asp...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(O)=O)[C@@H](C)CC
Show InChI InChI=1S/C67H107N21O22S2/c1-9-33(5)53-64(107)77-26-49(93)78-35(7)55(98)82-40(18-19-46(69)90)61(104)86-44(29-89)60(103)76-27-50(94)80-41(21-32(3)4)58(101)75-28-51(95)81-45(66(109)110)31-112-111-30-38(68)57(100)84-42(22-37-15-12-11-13-16-37)59(102)74-24-47(91)73-25-48(92)79-36(8)56(99)87-54(34(6)10-2)65(108)85-43(23-52(96)97)63(106)83-39(62(105)88-53)17-14-20-72-67(70)71/h11-13,15-16,32-36,38-45,53-54,89H,9-10,14,17-31,68H2,1-8H3,(H2,69,90)(H,73,91)(H,74,102)(H,75,101)(H,76,103)(H,77,107)(H,78,93)(H,79,92)(H,80,94)(H,81,95)(H,82,98)(H,83,106)(H,84,100)(H,85,108)(H,86,104)(H,87,99)(H,88,105)(H,96,97)(H,109,110)(H4,70,71,72)/t33-,34-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,53-,54-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50224413
PNG
(CHEMBL392634 | N-[(3R,6S)-6-(2,3-difluorophenyl)-1...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)C(=O)N(CCN3CCOCC3)C2)c1F
Show InChI InChI=1S/C30H37F2N7O4/c31-23-4-1-3-22(26(23)32)20-6-7-24(28(40)38(19-20)14-13-36-15-17-43-18-16-36)34-29(41)37-11-8-21(9-12-37)39-25-5-2-10-33-27(25)35-30(39)42/h1-5,10,20-21,24H,6-9,11-19H2,(H,34,41)(H,33,35,42)/t20-,24-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50224430
PNG
(CHEMBL392636 | N-{(3R,6S)-6-(2,3-difluorophenyl)-1...)
Show SMILES CS(=O)(=O)CCN1C[C@@H](CC[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O)c1cccc(F)c1F
Show InChI InChI=1S/C27H32F2N6O5S/c1-41(39,40)15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38/h2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38)/t17-,21-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50326399
PNG
((+/-)-trans-4-Butyl-1-[(9-deazaadenin-9-yl)methyl]...)
Show SMILES CCCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O |r|
Show InChI InChI=1S/C15H23N5O/c1-2-3-4-10-6-20(8-12(10)21)7-11-5-17-14-13(11)18-9-19-15(14)16/h5,9-10,12,17,21H,2-4,6-8H2,1H3,(H2,16,18,19)/t10-,12-/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


J Med Chem 53: 6730-46 (2010)


Article DOI: 10.1021/jm100898v
BindingDB Entry DOI: 10.7270/Q22R3RWQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031210
PNG
(2-((S)-2-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-m...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1
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0.580n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342626
PNG
(CHEMBL1770716 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3ncc(CC(F)(F)F)n3C2)c1F |r|
Show InChI InChI=1S/C28H27F5N6O2/c29-20-5-1-3-18(22(20)30)16-6-7-21(24-35-14-17(39(24)15-16)13-28(31,32)33)36-26(41)38-11-8-27(9-12-38)19-4-2-10-34-23(19)37-25(27)40/h1-5,10,14,16,21H,6-9,11-13,15H2,(H,36,41)(H,34,37,40)/t16-,21-/m1/s1
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0.610n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342628
PNG
(CHEMBL1770718 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COCc1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C28H30F2N6O3/c1-39-16-18-14-32-25-22(8-7-17(15-36(18)25)19-4-2-6-21(29)23(19)30)33-27(38)35-12-9-28(10-13-35)20-5-3-11-31-24(20)34-26(28)37/h2-6,11,14,17,22H,7-10,12-13,15-16H2,1H3,(H,33,38)(H,31,34,37)/t17-,22-/m1/s1
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0.620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342627
PNG
(CHEMBL1770717 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3ncc(n3C2)C2(CC2)C(F)(F)F)c1F |r|
Show InChI InChI=1S/C30H29F5N6O2/c31-20-5-1-3-18(23(20)32)17-6-7-21(25-37-15-22(41(25)16-17)29(8-9-29)30(33,34)35)38-27(43)40-13-10-28(11-14-40)19-4-2-12-36-24(19)39-26(28)42/h1-5,12,15,17,21H,6-11,13-14,16H2,(H,38,43)(H,36,39,42)/t17-,21-/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061044
PNG
(2-((S)-3-Methyl-2-{[(S)-1-((S)-3-methyl-2-phenoxyc...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C31H36N4O8/c1-17(2)24(26(36)28-32-21-16-19(30(39)41-5)13-14-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/t22-,24-,25-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061035
PNG
(2-((S)-3-Methyl-2-{[(S)-1-((S)-3-methyl-2-phenoxyc...)
Show SMILES COC(=O)c1ccc2nc(oc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C31H36N4O8/c1-17(2)24(26(36)28-32-21-14-13-19(30(39)41-5)16-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/t22-,24-,25-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor


(Homo sapiens (Human))
BDBM50091753
PNG
(CHEMBL405854 | H-Ser-Leu-Arg-Arg-Ser-Ser-cyclic(Cy...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO
Show InChI InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,99-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial natriuretic peptide receptor A.


Bioorg Med Chem Lett 10: 1949-52 (2001)


BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061049
PNG
(2-[(S)-2-({(S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C32H38N4O8/c1-17(2)25(27(37)30-33-22-16-20(32(41)43-6)11-14-24(22)44-30)34-29(39)23-8-7-15-36(23)31(40)26(18(3)4)35-28(38)19-9-12-21(42-5)13-10-19/h9-14,16-18,23,25-26H,7-8,15H2,1-6H3,(H,34,39)(H,35,38)/t23-,25-,26-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
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