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Compile Data Set for Download or QSAR

Found 1804 hits with Last Name = 'reddy' and Initial = 'p'   
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
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069218
PNG
((2R,3R)-2,N*1*-Dihydroxy-3-isobutyl-N*4*-[(S)-2-(4...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C20H31N3O6/c1-12(2)10-15(20(3,27)19(26)23-28)17(24)22-16(18(25)21-4)11-13-6-8-14(29-5)9-7-13/h6-9,12,15-16,27-28H,10-11H2,1-5H3,(H,21,25)(H,22,24)(H,23,26)/t15-,16-,20+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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0.790n/an/an/an/an/an/an/an/a



EMD-Serono Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human prostaglandin EP4 receptor


Bioorg Med Chem Lett 17: 6572-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50069214
PNG
((2R,3R)-N*4*-((S)-5-Amino-1-methylcarbamoyl-pentyl...)
Show SMILES CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C21H34N4O5/c1-21(29,20(28)25-30)16(12-8-11-15-9-4-3-5-10-15)18(26)24-17(19(27)23-2)13-6-7-14-22/h3-5,9-10,16-17,29-30H,6-8,11-14,22H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)/t16-,17-,21+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL




Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50069218
PNG
((2R,3R)-2,N*1*-Dihydroxy-3-isobutyl-N*4*-[(S)-2-(4...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C20H31N3O6/c1-12(2)10-15(20(3,27)19(26)23-28)17(24)22-16(18(25)21-4)11-13-6-8-14(29-5)9-7-13/h6-9,12,15-16,27-28H,10-11H2,1-5H3,(H,21,25)(H,22,24)(H,23,26)/t15-,16-,20+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL




Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069224
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-{(S)-1-[((R)-hydroxy...)
Show SMILES C[C@@](O)([C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C30H35N3O6/c1-30(38,29(37)33-39)24(19-11-16-21-12-5-2-6-13-21)27(35)31-25(20-22-14-7-3-8-15-22)28(36)32-26(34)23-17-9-4-10-18-23/h2-10,12-15,17-18,24-26,34,38-39H,11,16,19-20H2,1H3,(H,31,35)(H,32,36)(H,33,37)/t24-,25-,26+,30+/m0/s1
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1n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50069221
PNG
((2R,3R)-N*4*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C21H33N3O5/c1-20(2,3)16(18(26)22-5)23-17(25)15(21(4,28)19(27)24-29)13-9-12-14-10-7-6-8-11-14/h6-8,10-11,15-16,28-29H,9,12-13H2,1-5H3,(H,22,26)(H,23,25)(H,24,27)/t15-,16+,21+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL




Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase 2/9


(Homo sapiens (Human))
BDBM50069228
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-[(S)-2-(4-methoxy-ph...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C25H33N3O6/c1-25(32,24(31)28-33)20(11-7-10-17-8-5-4-6-9-17)22(29)27-21(23(30)26-2)16-18-12-14-19(34-3)15-13-18/h4-6,8-9,12-15,20-21,32-33H,7,10-11,16H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t20-,21-,25+/m0/s1
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<1n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL




Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069213
PNG
((2R,3R)-N*4*-((S)-5-Amino-1-phenethylcarbamoyl-pen...)
Show SMILES C[C@@](O)([C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C28H40N4O5/c1-28(36,27(35)32-37)23(16-10-15-21-11-4-2-5-12-21)25(33)31-24(17-8-9-19-29)26(34)30-20-18-22-13-6-3-7-14-22/h2-7,11-14,23-24,36-37H,8-10,15-20,29H2,1H3,(H,30,34)(H,31,33)(H,32,35)/t23-,24-,28+/m0/s1
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1n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069217
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-((S)-4-dimethylamino...)
Show SMILES CNC(=O)[C@H](CCCNS(=O)(=O)N(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C22H37N5O7S/c1-22(31,21(30)26-32)17(13-8-12-16-10-6-5-7-11-16)19(28)25-18(20(29)23-2)14-9-15-24-35(33,34)27(3)4/h5-7,10-11,17-18,24,31-32H,8-9,12-15H2,1-4H3,(H,23,29)(H,25,28)(H,26,30)/t17-,18-,22+/m0/s1
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2n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069226
PNG
(CHEMBL265216 | {(S)-4-[(R)-2-((R)-1-Hydroxy-1-hydr...)
Show SMILES CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C25H40N4O7/c1-24(2,3)36-23(33)27-16-10-15-19(21(31)26-5)28-20(30)18(25(4,34)22(32)29-35)14-9-13-17-11-7-6-8-12-17/h6-8,11-12,18-19,34-35H,9-10,13-16H2,1-5H3,(H,26,31)(H,27,33)(H,28,30)(H,29,32)/t18-,19-,25+/m0/s1
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2n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069220
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-[(S)-2-(4-methoxy-ph...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C24H31N3O6/c1-24(31,23(30)27-32)19(14-11-16-7-5-4-6-8-16)21(28)26-20(22(29)25-2)15-17-9-12-18(33-3)13-10-17/h4-10,12-13,19-20,31-32H,11,14-15H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t19-,20-,24+/m0/s1
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2n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069228
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-[(S)-2-(4-methoxy-ph...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C25H33N3O6/c1-25(32,24(31)28-33)20(11-7-10-17-8-5-4-6-9-17)22(29)27-21(23(30)26-2)16-18-12-14-19(34-3)15-13-18/h4-6,8-9,12-15,20-21,32-33H,7,10-11,16H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t20-,21-,25+/m0/s1
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2n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069228
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-[(S)-2-(4-methoxy-ph...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C25H33N3O6/c1-25(32,24(31)28-33)20(11-7-10-17-8-5-4-6-9-17)22(29)27-21(23(30)26-2)16-18-12-14-19(34-3)15-13-18/h4-6,8-9,12-15,20-21,32-33H,7,10-11,16H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t20-,21-,25+/m0/s1
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3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50314147
PNG
(CHEMBL1094014 | trans-4-(4-(1-benzyl-5-(dimethylam...)
Show SMILES CN(C)c1c(cnn1Cc1ccccc1)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.26,wD:21.22,(-.4,-38.39,;-1.54,-37.36,;-1.22,-35.86,;-3.01,-37.84,;-4.26,-36.93,;-5.5,-37.84,;-5.03,-39.31,;-3.49,-39.3,;-2.7,-40.63,;-3.46,-41.97,;-5,-41.98,;-5.75,-43.32,;-4.97,-44.65,;-3.42,-44.62,;-2.67,-43.29,;-4.26,-35.39,;-5.59,-34.62,;-5.59,-33.07,;-4.26,-32.3,;-2.92,-33.06,;-1.6,-32.29,;-.26,-33.06,;-.26,-34.6,;1.07,-35.36,;2.4,-34.59,;3.74,-35.36,;2.4,-33.05,;1.07,-32.28,;-2.92,-34.62,)|
Show InChI InChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)/t17-,18-
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069216
PNG
((2R,3R)-2,N*1*-Dihydroxy-2-methyl-N*4*-{(S)-1-meth...)
Show SMILES CNC(=O)[C@H](CCCNC(=O)N1CCOCC1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C25H39N5O7/c1-25(35,23(33)29-36)19(11-6-10-18-8-4-3-5-9-18)21(31)28-20(22(32)26-2)12-7-13-27-24(34)30-14-16-37-17-15-30/h3-5,8-9,19-20,35-36H,6-7,10-17H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)(H,29,33)/t19-,20-,25+/m0/s1
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4n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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4.90n/an/an/an/an/an/an/an/a



EMD-Serono Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human prostaglandin EP2 receptor


Bioorg Med Chem Lett 17: 6572-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069223
PNG
((2R,3R)-3-Benzyl-2,N*1*-dihydroxy-N*4*-[(S)-2-(4-m...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C23H29N3O6/c1-23(30,22(29)26-31)18(13-15-7-5-4-6-8-15)20(27)25-19(21(28)24-2)14-16-9-11-17(32-3)12-10-16/h4-12,18-19,30-31H,13-14H2,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t18-,19-,23+/m0/s1
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5n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50314147
PNG
(CHEMBL1094014 | trans-4-(4-(1-benzyl-5-(dimethylam...)
Show SMILES CN(C)c1c(cnn1Cc1ccccc1)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.26,wD:21.22,(-.4,-38.39,;-1.54,-37.36,;-1.22,-35.86,;-3.01,-37.84,;-4.26,-36.93,;-5.5,-37.84,;-5.03,-39.31,;-3.49,-39.3,;-2.7,-40.63,;-3.46,-41.97,;-5,-41.98,;-5.75,-43.32,;-4.97,-44.65,;-3.42,-44.62,;-2.67,-43.29,;-4.26,-35.39,;-5.59,-34.62,;-5.59,-33.07,;-4.26,-32.3,;-2.92,-33.06,;-1.6,-32.29,;-.26,-33.06,;-.26,-34.6,;1.07,-35.36,;2.4,-34.59,;3.74,-35.36,;2.4,-33.05,;1.07,-32.28,;-2.92,-34.62,)|
Show InChI InChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)/t17-,18-
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK3


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50069219
PNG
((2R,3R)-N*4*-((S)-4-Amino-1-methylcarbamoyl-butyl)...)
Show SMILES CNC(=O)[C@H](CCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C20H32N4O5/c1-20(28,19(27)24-29)15(11-6-10-14-8-4-3-5-9-14)17(25)23-16(12-7-13-21)18(26)22-2/h3-5,8-9,15-16,28-29H,6-7,10-13,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)/t15-,16-,20+/m0/s1
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5n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-9


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50314147
PNG
(CHEMBL1094014 | trans-4-(4-(1-benzyl-5-(dimethylam...)
Show SMILES CN(C)c1c(cnn1Cc1ccccc1)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.26,wD:21.22,(-.4,-38.39,;-1.54,-37.36,;-1.22,-35.86,;-3.01,-37.84,;-4.26,-36.93,;-5.5,-37.84,;-5.03,-39.31,;-3.49,-39.3,;-2.7,-40.63,;-3.46,-41.97,;-5,-41.98,;-5.75,-43.32,;-4.97,-44.65,;-3.42,-44.62,;-2.67,-43.29,;-4.26,-35.39,;-5.59,-34.62,;-5.59,-33.07,;-4.26,-32.3,;-2.92,-33.06,;-1.6,-32.29,;-.26,-33.06,;-.26,-34.6,;1.07,-35.36,;2.4,-34.59,;3.74,-35.36,;2.4,-33.05,;1.07,-32.28,;-2.92,-34.62,)|
Show InChI InChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)/t17-,18-
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK2


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069224
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-{(S)-1-[((R)-hydroxy...)
Show SMILES C[C@@](O)([C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C30H35N3O6/c1-30(38,29(37)33-39)24(19-11-16-21-12-5-2-6-13-21)27(35)31-25(20-22-14-7-3-8-15-22)28(36)32-26(34)23-17-9-4-10-18-23/h2-10,12-15,17-18,24-26,34,38-39H,11,16,19-20H2,1H3,(H,31,35)(H,32,36)(H,33,37)/t24-,25-,26+,30+/m0/s1
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7n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50102258
PNG
((S)-2-[3-((S)-3-Carboxy-1-carboxy-propyl)-ureido]-...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C11H16N2O9/c14-7(15)3-1-5(9(18)19)12-11(22)13-6(10(20)21)2-4-8(16)17/h5-6H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,12,13,22)/t5-,6-/m0/s1
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8n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity PSMA (unknown origin)


J Med Chem 58: 3094-103 (2015)


Article DOI: 10.1021/jm5018384
BindingDB Entry DOI: 10.7270/Q2MG7R6G
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50314148
PNG
(CHEMBL1089007 | trans-4-(4-(3-(tetrahydro-2H-pyran...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cn[nH]c1C1CCCOC1 |r,wU:1.0,wD:4.7,(27.93,-38.08,;26.61,-37.31,;25.27,-38.08,;23.94,-37.31,;23.94,-35.78,;25.26,-34.99,;26.6,-35.77,;22.6,-35.02,;21.27,-35.79,;19.93,-35.03,;18.61,-35.8,;18.61,-37.34,;19.94,-38.11,;21.28,-37.34,;19.94,-39.66,;21.19,-40.56,;20.71,-42.02,;19.17,-42.02,;18.7,-40.56,;17.37,-39.78,;16.04,-40.55,;14.72,-39.77,;14.72,-38.23,;16.07,-37.47,;17.38,-38.24,)|
Show InChI InChI=1S/C18H25N5O2/c24-14-5-3-13(4-6-14)21-18-19-8-7-16(22-18)15-10-20-23-17(15)12-2-1-9-25-11-12/h7-8,10,12-14,24H,1-6,9,11H2,(H,20,23)(H,19,21,22)/t12?,13-,14-
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069221
PNG
((2R,3R)-N*4*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C21H33N3O5/c1-20(2,3)16(18(26)22-5)23-17(25)15(21(4,28)19(27)24-29)13-9-12-14-10-7-6-8-11-14/h6-8,10-11,15-16,28-29H,9,12-13H2,1-5H3,(H,22,26)(H,23,25)(H,24,27)/t15-,16+,21+/m0/s1
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13n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069218
PNG
((2R,3R)-2,N*1*-Dihydroxy-3-isobutyl-N*4*-[(S)-2-(4...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C20H31N3O6/c1-12(2)10-15(20(3,27)19(26)23-28)17(24)22-16(18(25)21-4)11-13-6-8-14(29-5)9-7-13/h6-9,12,15-16,27-28H,10-11H2,1-5H3,(H,21,25)(H,22,24)(H,23,26)/t15-,16-,20+/m0/s1
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13n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069221
PNG
((2R,3R)-N*4*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C21H33N3O5/c1-20(2,3)16(18(26)22-5)23-17(25)15(21(4,28)19(27)24-29)13-9-12-14-10-7-6-8-11-14/h6-8,10-11,15-16,28-29H,9,12-13H2,1-5H3,(H,22,26)(H,23,25)(H,24,27)/t15-,16+,21+/m0/s1
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13n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50224575
PNG
((S)-4-(2-(2-(4-(3-bromophenyl)-3-hydroxybutyl)-5-o...)
Show SMILES O[C@H](CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(Br)c1
Show InChI InChI=1S/C22H25BrN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)/t20-/m1/s1
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13n/an/an/an/an/an/an/an/a



EMD-Serono Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human prostaglandin EP4 receptor


Bioorg Med Chem Lett 17: 6572-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50224577
PNG
(4-(2-(2-(4-(3-bromophenyl)-3-hydroxybutyl)-5-oxopy...)
Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(Br)c1
Show InChI InChI=1S/C22H25BrN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)
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13n/an/an/an/an/an/an/an/a



EMD-Serono Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human prostaglandin EP4 receptor


Bioorg Med Chem Lett 17: 6572-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069226
PNG
(CHEMBL265216 | {(S)-4-[(R)-2-((R)-1-Hydroxy-1-hydr...)
Show SMILES CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C25H40N4O7/c1-24(2,3)36-23(33)27-16-10-15-19(21(31)26-5)28-20(30)18(25(4,34)22(32)29-35)14-9-13-17-11-7-6-8-12-17/h6-8,11-12,18-19,34-35H,9-10,13-16H2,1-5H3,(H,26,31)(H,27,33)(H,28,30)(H,29,32)/t18-,19-,25+/m0/s1
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13n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069214
PNG
((2R,3R)-N*4*-((S)-5-Amino-1-methylcarbamoyl-pentyl...)
Show SMILES CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C21H34N4O5/c1-21(29,20(28)25-30)16(12-8-11-15-9-4-3-5-10-15)18(26)24-17(19(27)23-2)13-6-7-14-22/h3-5,9-10,16-17,29-30H,6-8,11-14,22H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)/t16-,17-,21+/m0/s1
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15n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069226
PNG
(CHEMBL265216 | {(S)-4-[(R)-2-((R)-1-Hydroxy-1-hydr...)
Show SMILES CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C25H40N4O7/c1-24(2,3)36-23(33)27-16-10-15-19(21(31)26-5)28-20(30)18(25(4,34)22(32)29-35)14-9-13-17-11-7-6-8-12-17/h6-8,11-12,18-19,34-35H,9-10,13-16H2,1-5H3,(H,26,31)(H,27,33)(H,28,30)(H,29,32)/t18-,19-,25+/m0/s1
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16n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50314148
PNG
(CHEMBL1089007 | trans-4-(4-(3-(tetrahydro-2H-pyran...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cn[nH]c1C1CCCOC1 |r,wU:1.0,wD:4.7,(27.93,-38.08,;26.61,-37.31,;25.27,-38.08,;23.94,-37.31,;23.94,-35.78,;25.26,-34.99,;26.6,-35.77,;22.6,-35.02,;21.27,-35.79,;19.93,-35.03,;18.61,-35.8,;18.61,-37.34,;19.94,-38.11,;21.28,-37.34,;19.94,-39.66,;21.19,-40.56,;20.71,-42.02,;19.17,-42.02,;18.7,-40.56,;17.37,-39.78,;16.04,-40.55,;14.72,-39.77,;14.72,-38.23,;16.07,-37.47,;17.38,-38.24,)|
Show InChI InChI=1S/C18H25N5O2/c24-14-5-3-13(4-6-14)21-18-19-8-7-16(22-18)15-10-20-23-17(15)12-2-1-9-25-11-12/h7-8,10,12-14,24H,1-6,9,11H2,(H,20,23)(H,19,21,22)/t12?,13-,14-
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK3


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50314148
PNG
(CHEMBL1089007 | trans-4-(4-(3-(tetrahydro-2H-pyran...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cn[nH]c1C1CCCOC1 |r,wU:1.0,wD:4.7,(27.93,-38.08,;26.61,-37.31,;25.27,-38.08,;23.94,-37.31,;23.94,-35.78,;25.26,-34.99,;26.6,-35.77,;22.6,-35.02,;21.27,-35.79,;19.93,-35.03,;18.61,-35.8,;18.61,-37.34,;19.94,-38.11,;21.28,-37.34,;19.94,-39.66,;21.19,-40.56,;20.71,-42.02,;19.17,-42.02,;18.7,-40.56,;17.37,-39.78,;16.04,-40.55,;14.72,-39.77,;14.72,-38.23,;16.07,-37.47,;17.38,-38.24,)|
Show InChI InChI=1S/C18H25N5O2/c24-14-5-3-13(4-6-14)21-18-19-8-7-16(22-18)15-10-20-23-17(15)12-2-1-9-25-11-12/h7-8,10,12-14,24H,1-6,9,11H2,(H,20,23)(H,19,21,22)/t12?,13-,14-
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK2


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50074364
PNG
(CHEMBL350356 | N*2*-(2-Bromo-4-isopropyl-phenyl)-N...)
Show SMILES CCCCN(CC)c1cc(C)nc(n1)N(CC)c1ccc(cc1Br)C(C)C
Show InChI InChI=1S/C22H33BrN4/c1-7-10-13-26(8-2)21-14-17(6)24-22(25-21)27(9-3)20-12-11-18(16(4)5)15-19(20)23/h11-12,14-16H,7-10,13H2,1-6H3
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18n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ovine-CRF binding to corticotropin releasing factor receptor 1


J Med Chem 47: 5783-90 (2004)


Article DOI: 10.1021/jm049737f
BindingDB Entry DOI: 10.7270/Q2S75FT6
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069219
PNG
((2R,3R)-N*4*-((S)-4-Amino-1-methylcarbamoyl-butyl)...)
Show SMILES CNC(=O)[C@H](CCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C20H32N4O5/c1-20(28,19(27)24-29)15(11-6-10-14-8-4-3-5-9-14)17(25)23-16(12-7-13-21)18(26)22-2/h3-5,8-9,15-16,28-29H,6-7,10-13,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)/t15-,16-,20+/m0/s1
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18n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50224572
PNG
(4-(2-(2-(4-(3-chlorophenyl)-3-hydroxybutyl)-5-oxop...)
Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(Cl)c1
Show InChI InChI=1S/C22H25ClN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)
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18n/an/an/an/an/an/an/an/a



EMD-Serono Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human prostaglandin EP4 receptor


Bioorg Med Chem Lett 17: 6572-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50182403
PNG
((2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-...)
Show SMILES CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O)C(=O)NO
Show InChI InChI=1S/C30H41N3O5/c1-4-11-25(29(35)32-37)26(18-21(2)3)28(34)31-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)38-23-13-6-5-7-14-23/h5-7,10,12-15,19,21,25-27,37H,4,8-9,11,16-18,20H2,1-3H3,(H,31,34)(H,32,35)/t25-,26+,27-/m0/s1
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem Lett 16: 2357-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.055
BindingDB Entry DOI: 10.7270/Q2WD405K
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069217
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-((S)-4-dimethylamino...)
Show SMILES CNC(=O)[C@H](CCCNS(=O)(=O)N(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C22H37N5O7S/c1-22(31,21(30)26-32)17(13-8-12-16-10-6-5-7-11-16)19(28)25-18(20(29)23-2)14-9-15-24-35(33,34)27(3)4/h5-7,10-11,17-18,24,31-32H,8-9,12-15H2,1-4H3,(H,23,29)(H,25,28)(H,26,30)/t17-,18-,22+/m0/s1
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22n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069217
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-((S)-4-dimethylamino...)
Show SMILES CNC(=O)[C@H](CCCNS(=O)(=O)N(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C22H37N5O7S/c1-22(31,21(30)26-32)17(13-8-12-16-10-6-5-7-11-16)19(28)25-18(20(29)23-2)14-9-15-24-35(33,34)27(3)4/h5-7,10-11,17-18,24,31-32H,8-9,12-15H2,1-4H3,(H,23,29)(H,25,28)(H,26,30)/t17-,18-,22+/m0/s1
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24n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069220
PNG
((2R,3R)-2,N*1*-Dihydroxy-N*4*-[(S)-2-(4-methoxy-ph...)
Show SMILES CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C24H31N3O6/c1-24(31,23(30)27-32)19(14-11-16-7-5-4-6-8-16)21(28)26-20(22(29)25-2)15-17-9-12-18(33-3)13-10-17/h4-10,12-13,19-20,31-32H,11,14-15H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t19-,20-,24+/m0/s1
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25n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069227
PNG
((S)-2-[(R)-2-((R)-1-Hydroxy-1-hydroxycarbamoyl-eth...)
Show SMILES C[C@@](O)([C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)NO
Show InChI InChI=1S/C23H28N2O6/c1-23(30,22(29)25-31)18(14-8-13-16-9-4-2-5-10-16)20(26)24-19(21(27)28)15-17-11-6-3-7-12-17/h2-7,9-12,18-19,30-31H,8,13-15H2,1H3,(H,24,26)(H,25,29)(H,27,28)/t18-,19-,23+/m0/s1
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25n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50069213
PNG
((2R,3R)-N*4*-((S)-5-Amino-1-phenethylcarbamoyl-pen...)
Show SMILES C[C@@](O)([C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C28H40N4O5/c1-28(36,27(35)32-37)23(16-10-15-21-11-4-2-5-12-21)25(33)31-24(17-8-9-19-29)26(34)30-20-18-22-13-6-3-7-14-22/h2-7,11-14,23-24,36-37H,8-10,15-20,29H2,1H3,(H,30,34)(H,31,33)(H,32,35)/t23-,24-,28+/m0/s1
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25n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against matrix metalloproteinase-1


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50224570
PNG
((S)-4-(2-(2-(3-hydroxy-4-(3-iodophenyl)butyl)-5-ox...)
Show SMILES O[C@H](CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(I)c1
Show InChI InChI=1S/C22H25IN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)/t20-/m1/s1
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26n/an/an/an/an/an/an/an/a



EMD-Serono Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human prostaglandin EP4 receptor


Bioorg Med Chem Lett 17: 6572-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50224574
PNG
(4-(2-(2-(3-hydroxy-4-(3-iodophenyl)butyl)-5-oxopyr...)
Show SMILES OC(CCN1CCC(=O)N1CCc1ccc(cc1)C(O)=O)Cc1cccc(I)c1
Show InChI InChI=1S/C22H25IN2O4/c23-19-3-1-2-17(14-19)15-20(26)9-11-24-12-10-21(27)25(24)13-8-16-4-6-18(7-5-16)22(28)29/h1-7,14,20,26H,8-13,15H2,(H,28,29)
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27n/an/an/an/an/an/an/an/a



EMD-Serono Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at human prostaglandin EP4 receptor


Bioorg Med Chem Lett 17: 6572-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.074
BindingDB Entry DOI: 10.7270/Q29887V9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069213
PNG
((2R,3R)-N*4*-((S)-5-Amino-1-phenethylcarbamoyl-pen...)
Show SMILES C[C@@](O)([C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C28H40N4O5/c1-28(36,27(35)32-37)23(16-10-15-21-11-4-2-5-12-21)25(33)31-24(17-8-9-19-29)26(34)30-20-18-22-13-6-3-7-14-22/h2-7,11-14,23-24,36-37H,8-10,15-20,29H2,1H3,(H,30,34)(H,31,33)(H,32,35)/t23-,24-,28+/m0/s1
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28n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50069214
PNG
((2R,3R)-N*4*-((S)-5-Amino-1-methylcarbamoyl-pentyl...)
Show SMILES CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
Show InChI InChI=1S/C21H34N4O5/c1-21(29,20(28)25-30)16(12-8-11-15-9-4-3-5-10-15)18(26)24-17(19(27)23-2)13-6-7-14-22/h3-5,9-10,16-17,29-30H,6-8,11-14,22H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)/t16-,17-,21+/m0/s1
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32n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity against human matrix metalloproteinase-3.


Bioorg Med Chem Lett 8: 837-42 (1999)


BindingDB Entry DOI: 10.7270/Q29022WN
More data for this
Ligand-Target Pair
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