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Compile Data Set for Download or QSAR

Found 169 hits with Last Name = 'minond' and Initial = 'd'   
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
Collagenase 3


(Homo sapiens (Human))
BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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824n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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1.53E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM40467
PNG
(2-[(4-chlorobenzyl)thio]-1,5,6,7-tetrahydrocyclope...)
Show SMILES Clc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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3.80E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 8n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17


(Sus scrofa (pig))
BDBM50203527
PNG
((6S,7S)-methyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(=CC1)c1ccccc1)C(=O)NO |r,c:19|
Show InChI InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,17-18,29H,8-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of porcine spleen ADAM17


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a 14n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM50203527
PNG
((6S,7S)-methyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(=CC1)c1ccccc1)C(=O)NO |r,c:19|
Show InChI InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,17-18,29H,8-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human ADAM10


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 70n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 110n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50442292
PNG
(CHEMBL2442249)
Show SMILES CCN1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C23H23ClF3N3O/c1-2-29-10-12-30(13-11-29)21(15-5-7-16(8-6-15)23(25,26)27)18-14-19(24)17-4-3-9-28-20(17)22(18)31/h3-9,14,21,31H,2,10-13H2,1H3
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n/an/a 310n/an/an/an/an/an/a



Eutropics Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polari...


Bioorg Med Chem 21: 6642-9 (2013)


Article DOI: 10.1016/j.bmc.2013.08.017
BindingDB Entry DOI: 10.7270/Q2VH5Q8Q
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 400n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50420775
PNG
(CHEMBL581146 | TCMDC-125324)
Show SMILES Oc1c(cc(Cl)c2cccnc12)C(Nc1ccccn1)c1ccco1
Show InChI InChI=1S/C19H14ClN3O2/c20-14-11-13(19(24)18-12(14)5-3-9-22-18)17(15-6-4-10-25-15)23-16-7-1-2-8-21-16/h1-11,17,24H,(H,21,23)
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n/an/a 400n/an/an/an/an/an/a



Eutropics Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polari...


Bioorg Med Chem 21: 6642-9 (2013)


Article DOI: 10.1016/j.bmc.2013.08.017
BindingDB Entry DOI: 10.7270/Q2VH5Q8Q
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50442293
PNG
(CHEMBL2442248)
Show SMILES Cc1ccnc(NC(c2ccc(F)cc2)c2cc(Cl)c3cccnc3c2O)c1
Show InChI InChI=1S/C22H17ClFN3O/c1-13-8-10-25-19(11-13)27-20(14-4-6-15(24)7-5-14)17-12-18(23)16-3-2-9-26-21(16)22(17)28/h2-12,20,28H,1H3,(H,25,27)
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n/an/a 500n/an/an/an/an/an/a



Eutropics Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polari...


Bioorg Med Chem 21: 6642-9 (2013)


Article DOI: 10.1016/j.bmc.2013.08.017
BindingDB Entry DOI: 10.7270/Q2VH5Q8Q
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 700n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM50203527
PNG
((6S,7S)-methyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(=CC1)c1ccccc1)C(=O)NO |r,c:19|
Show InChI InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,17-18,29H,8-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
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n/an/a 772n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human MT1-MMP


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247214
PNG
(5-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)...)
Show SMILES Cc1nn(-c2ccccc2)c2sc(cc12)-c1nnc(S)o1
Show InChI InChI=1S/C14H10N4OS2/c1-8-10-7-11(12-15-16-14(20)19-12)21-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,20)
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n/an/a 900n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50203527
PNG
((6S,7S)-methyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(=CC1)c1ccccc1)C(=O)NO |r,c:19|
Show InChI InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,17-18,29H,8-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 in human A549 cells assessed as potentiation of gefitinib-mediated inhibition of cell viability by measuring gefitinib IC50 at 1...


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50442294
PNG
(CHEMBL2442247)
Show SMILES COc1ccc(cc1)C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C22H18ClN3O2/c1-28-15-9-7-14(8-10-15)20(26-19-6-2-3-11-24-19)17-13-18(23)16-5-4-12-25-21(16)22(17)27/h2-13,20,27H,1H3,(H,24,26)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Eutropics Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polari...


Bioorg Med Chem 21: 6642-9 (2013)


Article DOI: 10.1016/j.bmc.2013.08.017
BindingDB Entry DOI: 10.7270/Q2VH5Q8Q
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM29642
PNG
(4-[(5-thiophen-2-yl-2-thiophenyl)methylideneamino]...)
Show SMILES Oc1ccc(cc1)\N=C\c1ccc(s1)-c1cccs1
Show InChI InChI=1S/C15H11NOS2/c17-12-5-3-11(4-6-12)16-10-13-7-8-15(19-13)14-2-1-9-18-14/h1-10,17H/b16-10+
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n/an/a 1.70E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104622
PNG
(CHEMBL3593550)
Show SMILES Oc1ccc(C[C@@H]2CNC(=O)C(=O)N2C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)cc1 |r,TLB:56:47:54:50.51.52,THB:52:51:48:54.53.55,52:53:50.51.56:48,56:51:54:47.48.55,46:47:54:50.51.52|
Show InChI InChI=1S/C52H61N5O6/c58-46-13-8-34(9-14-46)24-43-30-53-48(60)49(61)56(43)32-42-6-3-18-54(42)31-44(26-36-7-12-40-4-1-2-5-41(40)23-36)57-33-45(25-35-10-15-47(59)16-11-35)55(50(62)51(57)63)19-17-52-27-37-20-38(28-52)22-39(21-37)29-52/h1-2,4-5,7-16,23,37-39,42-45,58-59H,3,6,17-22,24-33H2,(H,53,60)/t37?,38?,39?,42-,43+,44+,45-,52?/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 in human A549 cells assessed as potentiation of gefitinib-mediated inhibition of cell viability by measuring gefitinib IC50 at 4...


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247207
PNG
(2-(biphenyl-4-ylsulfonamido)pentanedioic acid | CH...)
Show SMILES OC(=O)CCC(NS(=O)(=O)c1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H17NO6S/c19-16(20)11-10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)(H,21,22)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50381
PNG
(2-[2-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)-(pyri...)
Show SMILES OC(=O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C23H18ClN3O4/c24-17-12-16(23(30)22-14(17)7-5-11-26-22)21(27-19-9-3-4-10-25-19)15-6-1-2-8-18(15)31-13-20(28)29/h1-12,21,30H,13H2,(H,25,27)(H,28,29)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Eutropics Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polari...


Bioorg Med Chem 21: 6642-9 (2013)


Article DOI: 10.1016/j.bmc.2013.08.017
BindingDB Entry DOI: 10.7270/Q2VH5Q8Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247209
PNG
(5-cyclohexyl-5-(2-(pyridin-4-yl)ethyl)pyrimidine-2...)
Show SMILES O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
Show InChI InChI=1S/C17H21N3O3/c21-14-17(13-4-2-1-3-5-13,15(22)20-16(23)19-14)9-6-12-7-10-18-11-8-12/h7-8,10-11,13H,1-6,9H2,(H2,19,20,21,22,23)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using midazolam substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using dextromethophan substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using tacrin substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin) using bupropion substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247466
PNG
(CHEMBL462629 | cid_5600879 | ethyl 2-cyano-2-(quin...)
Show SMILES CCOC(=O)C(C#N)c1cnc2ccccc2n1
Show InChI InChI=1S/C13H11N3O2/c1-2-18-13(17)9(7-14)12-8-15-10-5-3-4-6-11(10)16-12/h3-6,8-9H,2H2,1H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247261
PNG
(5-(3,5-dimethoxyphenyl)-N-(4-fluorobenzo[d]thiazol...)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(Nc2nc3c(F)cccc3s2)o1
Show InChI InChI=1S/C17H13FN4O3S/c1-23-10-6-9(7-11(8-10)24-2)15-21-22-16(25-15)20-17-19-14-12(18)4-3-5-13(14)26-17/h3-8H,1-2H3,(H,19,20,22)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247465
PNG
(5-phenyl-5-(2-(pyridin-4-yl)ethyl)pyrimidine-2,4,6...)
Show SMILES O=C1NC(=O)C(CCc2ccncc2)(C(=O)N1)c1ccccc1
Show InChI InChI=1S/C17H15N3O3/c21-14-17(13-4-2-1-3-5-13,15(22)20-16(23)19-14)9-6-12-7-10-18-11-8-12/h1-5,7-8,10-11H,6,9H2,(H2,19,20,21,22,23)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using tacrin substrate


J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247262
PNG
(3-(2-methoxy-6-(4-methoxyphenyl)pyridin-3-yl)-5-o-...)
Show SMILES COc1ccc(cc1)-c1ccc(-c2noc(n2)-c2ccccc2C)c(OC)n1
Show InChI InChI=1S/C22H19N3O3/c1-14-6-4-5-7-17(14)22-24-20(25-28-22)18-12-13-19(23-21(18)27-3)15-8-10-16(26-2)11-9-15/h4-13H,1-3H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104622
PNG
(CHEMBL3593550)
Show SMILES Oc1ccc(C[C@@H]2CNC(=O)C(=O)N2C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)cc1 |r,TLB:56:47:54:50.51.52,THB:52:51:48:54.53.55,52:53:50.51.56:48,56:51:54:47.48.55,46:47:54:50.51.52|
Show InChI InChI=1S/C52H61N5O6/c58-46-13-8-34(9-14-46)24-43-30-53-48(60)49(61)56(43)32-42-6-3-18-54(42)31-44(26-36-7-12-40-4-1-2-5-41(40)23-36)57-33-45(25-35-10-15-47(59)16-11-35)55(50(62)51(57)63)19-17-52-27-37-20-38(28-52)22-39(21-37)29-52/h1-2,4-5,7-16,23,37-39,42-45,58-59H,3,6,17-22,24-33H2,(H,53,60)/t37?,38?,39?,42-,43+,44+,45-,52?/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM40478
PNG
(2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1H-py...)
Show SMILES COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
Show InChI InChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104620
PNG
(CHEMBL3593551)
Show SMILES CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O |r|
Show InChI InChI=1S/C40H55N5O4/c1-2-13-33-26-41-37(46)38(47)44(33)28-34-20-12-22-42(34)27-35(24-31-16-8-4-9-17-31)45-29-36(25-32-18-10-5-11-19-32)43(39(48)40(45)49)23-21-30-14-6-3-7-15-30/h3,5-7,10-11,14-15,18-19,31,33-36H,2,4,8-9,12-13,16-17,20-29H2,1H3,(H,41,46)/t33-,34-,35+,36-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247461
PNG
(CHEMBL460516 | N-(2,3-dihydro-1H-inden-5-yl)-2-(5-...)
Show SMILES O=C(Cn1nnc(n1)-c1ccncc1)Nc1ccc2CCCc2c1
Show InChI InChI=1S/C17H16N6O/c24-16(19-15-5-4-12-2-1-3-14(12)10-15)11-23-21-17(20-22-23)13-6-8-18-9-7-13/h4-10H,1-3,11H2,(H,19,24)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247490
PNG
(4-amino-3-(4-(hexyloxy)phenyl)-4-oxobutanoic acid ...)
Show SMILES CCCCCCOc1ccc(cc1)C(CC(O)=O)C(N)=O
Show InChI InChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(17)20)11-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H2,17,20)(H,18,19)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104631
PNG
(CHEMBL3593541)
Show SMILES CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O |r,TLB:50:41:48:44.45.46,THB:46:45:42:48.47.49,46:47:44.45.50:42,50:45:48:41.42.49,40:41:48:44.45.46|
Show InChI InChI=1S/C44H59N5O6/c1-2-4-34-25-45-40(52)41(53)48(34)27-35-5-3-15-46(35)26-36(20-29-6-10-38(50)11-7-29)49-28-37(21-30-8-12-39(51)13-9-30)47(42(54)43(49)55)16-14-44-22-31-17-32(23-44)19-33(18-31)24-44/h6-13,31-37,50-51H,2-5,14-28H2,1H3,(H,45,52)/t31?,32?,33?,34-,35-,36-,37+,44?/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104621
PNG
(CHEMBL3235911)
Show SMILES Oc1ccc(C[C@H]2CN([C@H](CC3CCCCC3)CN3CCC[C@H]3CN3[C@@H](Cc4ccccc4)CNC(=O)C3=O)C(=O)C(=O)N2CCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C44H55N5O5/c50-40-20-18-35(19-21-40)27-39-31-49(44(54)43(53)47(39)24-22-32-11-4-1-5-12-32)38(26-34-15-8-3-9-16-34)29-46-23-10-17-36(46)30-48-37(28-45-41(51)42(48)52)25-33-13-6-2-7-14-33/h1-2,4-7,11-14,18-21,34,36-39,50H,3,8-10,15-17,22-31H2,(H,45,51)/t36-,37-,38+,39-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104624
PNG
(CHEMBL3593548)
Show SMILES Oc1ccc(C[C@@H](CN2CCC[C@H]2CN2[C@H](Cc3ccc4ccccc4c3)CNC(=O)C2=O)N2C[C@@H](Cc3ccc4ccccc4c3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)cc1 |r,TLB:59:50:57:53.54.55,THB:49:50:57:53.54.55,55:54:51:57.56.58,55:56:53.54.59:51,59:54:57:50.51.58|
Show InChI InChI=1S/C56H63N5O5/c62-51-17-13-37(14-18-51)27-49(34-58-20-5-10-47(58)35-60-48(33-57-52(63)53(60)64)28-38-11-15-43-6-1-3-8-45(43)25-38)61-36-50(29-39-12-16-44-7-2-4-9-46(44)26-39)59(54(65)55(61)66)21-19-56-30-40-22-41(31-56)24-42(23-40)32-56/h1-4,6-9,11-18,25-26,40-42,47-50,62H,5,10,19-24,27-36H2,(H,57,63)/t40?,41?,42?,47-,48+,49-,50+,56?/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104623
PNG
(CHEMBL3593549)
Show SMILES CCCC[C@H]1CN([C@H](CN2CCC[C@H]2CN2[C@H](Cc3ccc4ccccc4c3)CNC(=O)C2=O)Cc2ccc(O)cc2)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2 |r,TLB:58:49:56:52.53.54,THB:48:49:56:52.53.54,54:53:50:56.55.57,54:55:52.53.58:50,58:53:56:49.50.57|
Show InChI InChI=1S/C49H63N5O5/c1-2-3-9-41-32-54(48(59)47(58)52(41)19-17-49-26-35-20-36(27-49)22-37(21-35)28-49)43(24-33-12-15-44(55)16-13-33)30-51-18-6-10-40(51)31-53-42(29-50-45(56)46(53)57)25-34-11-14-38-7-4-5-8-39(38)23-34/h4-5,7-8,11-16,23,35-37,40-43,55H,2-3,6,9-10,17-22,24-32H2,1H3,(H,50,56)/t35?,36?,37?,40-,41-,42+,43-,49?/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM50104633
PNG
(CHEMBL3593361)
Show SMILES CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O |r,TLB:50:41:48:44.45.46,THB:46:45:42:48.47.49,46:47:44.45.50:42,50:45:48:41.42.49,40:41:48:44.45.46|
Show InChI InChI=1S/C44H59N5O6/c1-2-4-34-25-45-40(52)41(53)48(34)27-35-5-3-15-46(35)26-36(20-29-6-10-38(50)11-7-29)49-28-37(21-30-8-12-39(51)13-9-30)47(42(54)43(49)55)16-14-44-22-31-17-32(23-44)19-33(18-31)24-44/h6-13,31-37,50-51H,2-5,14-28H2,1H3,(H,45,52)/t31?,32?,33?,34-,35-,36-,37-,44?/m0/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



£Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay


J Med Chem 58: 5808-24 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00354
BindingDB Entry DOI: 10.7270/Q2MS3VJS
More data for this
Ligand-Target Pair
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