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Compile Data Set for Download or QSAR

Found 1486 hits with Last Name = 'sawa' and Initial = 'm'   
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
Retinoid receptor


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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0.0400n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonistic activity of the compound towards retinoic acid receptor-gamma


J Med Chem 40: 4222-34 (1998)


Article DOI: 10.1021/jm9704309
BindingDB Entry DOI: 10.7270/Q21J98VC
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109635
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H25N2O5P/c1-2-30-32(29,22-14-12-21(13-15-22)31-20-10-4-3-5-11-20)26-17-19-9-7-6-8-18(19)16-23(26)24(27)25-28/h3-15,23,28H,2,16-17H2,1H3,(H,25,27)
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0.0800n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109621
PNG
(CHEMBL425316 | [4-(4-Amino-phenoxy)-phenyl]-(3-hyd...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(Oc2ccc(N)cc2)cc1
Show InChI InChI=1S/C24H26N3O5P/c1-2-31-33(30,22-13-11-21(12-14-22)32-20-9-7-19(25)8-10-20)27-16-18-6-4-3-5-17(18)15-23(27)24(28)26-29/h3-14,23,29H,2,15-16,25H2,1H3,(H,26,28)
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0.100n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50274347
PNG
((2E)-N-[(5R,6R)-17-(cyclopropylmethyl)-4,5-epoxy-3...)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 |r,TLB:4:5:9.25.8:18.20.19,THB:6:5:9.25.8:18.20.19|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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0.238n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109626
PNG
(Biphenyl-4-yl-(3-hydroxycarbamoyl-3,4-dihydro-1H-i...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H25N2O4P/c1-2-30-31(29,22-14-12-19(13-15-22)18-8-4-3-5-9-18)26-17-21-11-7-6-10-20(21)16-23(26)24(27)25-28/h3-15,23,28H,2,16-17H2,1H3,(H,25,27)
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0.310n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50109621
PNG
(CHEMBL425316 | [4-(4-Amino-phenoxy)-phenyl]-(3-hyd...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(Oc2ccc(N)cc2)cc1
Show InChI InChI=1S/C24H26N3O5P/c1-2-31-33(30,22-13-11-21(12-14-22)32-20-9-7-19(25)8-10-20)27-16-18-6-4-3-5-17(18)15-23(27)24(28)26-29/h3-14,23,29H,2,15-16,25H2,1H3,(H,26,28)
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0.5n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50109635
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H25N2O5P/c1-2-30-32(29,22-14-12-21(13-15-22)31-20-10-4-3-5-11-20)26-17-19-9-7-6-8-18(19)16-23(26)24(27)25-28/h3-15,23,28H,2,16-17H2,1H3,(H,25,27)
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0.530n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109625
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C23H24N3O5P/c1-2-30-32(29,21-9-7-19(8-10-21)31-20-11-13-24-14-12-20)26-16-18-6-4-3-5-17(18)15-22(26)23(27)25-28/h3-14,22,28H,2,15-16H2,1H3,(H,25,27)
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0.600n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50109629
PNG
((4-Fluoro-phenyl)-(3-hydroxycarbamoyl-3,4-dihydro-...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C18H20FN2O4P/c1-2-25-26(24,16-9-7-15(19)8-10-16)21-12-14-6-4-3-5-13(14)11-17(21)18(22)20-23/h3-10,17,23H,2,11-12H2,1H3,(H,20,22)
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0.970n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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1n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonistic activity of the compound towards retinoic acid receptor-gamma


J Med Chem 40: 4222-34 (1998)


Article DOI: 10.1021/jm9704309
BindingDB Entry DOI: 10.7270/Q21J98VC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156278
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[(R)-2-(7-methanesul...)
Show SMILES C[C@H](Cc1c[nH]c2c(cccc12)S(C)(=O)=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
Show InChI InChI=1S/C26H30N4O5S2/c1-17(12-19-15-29-26-23(19)10-5-11-25(26)36(2,32)33)28-16-24(31)18-6-3-8-21(13-18)30-37(34,35)22-9-4-7-20(27)14-22/h3-11,13-15,17,24,28-31H,12,16,27H2,1-2H3/t17-,24+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109633
PNG
((3-Hydroxycarbamoyl-1,3,4,9-tetrahydro-beta-carbol...)
Show SMILES CCOP(=O)(N1Cc2[nH]c3ccccc3c2CC1C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C21H24N3O5P/c1-3-29-30(27,15-10-8-14(28-2)9-11-15)24-13-19-17(12-20(24)21(25)23-26)16-6-4-5-7-18(16)22-19/h4-11,20,22,26H,3,12-13H2,1-2H3,(H,23,25)
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1.13n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50127610
PNG
((1S,2S)-2-(2-aminoethyl)-1-(1H-imidazol-4-yl)cyclo...)
Show SMILES NCC[C@@H]1C[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c9-2-1-6-3-7(6)8-4-10-5-11-8/h4-7H,1-3,9H2,(H,10,11)/t6-,7+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Binding affinity to histamine H3 receptor


Bioorg Med Chem 18: 1076-82 (2010)


Article DOI: 10.1016/j.bmc.2009.12.046
BindingDB Entry DOI: 10.7270/Q21V5F35
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230035
PNG
(CHEMBL4091544)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccccn1)S(=O)(=O)c1ccccc1N(C)C)ccc3OC |r,THB:30:9:5.4.6:13|
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1.40n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230164
PNG
(CHEMBL4091834)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C)ccc3OC |r,THB:29:9:5.4.6:13|
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1.70n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230139
PNG
(CHEMBL4105072)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1[N+]([O-])=O)ccc3OC |r,THB:29:9:5.4.6:13|
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1.80n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50109635
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES CCOP(=O)(N1Cc2ccccc2CC1C(=O)NO)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H25N2O5P/c1-2-30-32(29,22-14-12-21(13-15-22)31-20-10-4-3-5-11-20)26-17-19-9-7-6-8-18(19)16-23(26)24(27)25-28/h3-15,23,28H,2,16-17H2,1H3,(H,25,27)
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1.81n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230138
PNG
(CHEMBL4094318)
Show SMILES Cl.[H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1N(C)C)ccc3OC |r,THB:30:10:6.5.7:14|
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1.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230161
PNG
(CHEMBL4089496)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1Cl)ccc3OC |r,THB:29:9:5.4.6:13|
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1.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230158
PNG
(CHEMBL4073947)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C#N)ccc3OC |r,THB:29:9:5.4.6:13|
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2n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50109633
PNG
((3-Hydroxycarbamoyl-1,3,4,9-tetrahydro-beta-carbol...)
Show SMILES CCOP(=O)(N1Cc2[nH]c3ccccc3c2CC1C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C21H24N3O5P/c1-3-29-30(27,15-10-8-14(28-2)9-11-15)24-13-19-17(12-20(24)21(25)23-26)16-6-4-5-7-18(16)22-19/h4-11,20,22,26H,3,12-13H2,1-2H3,(H,23,25)
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2.02n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109630
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)P(=O)(OC)N1Cc2ccccc2CC1C(=O)NO
Show InChI InChI=1S/C18H21N2O5P/c1-24-15-7-9-16(10-8-15)26(23,25-2)20-12-14-6-4-3-5-13(14)11-17(20)18(21)19-22/h3-10,17,22H,11-12H2,1-2H3,(H,19,21)
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2.03n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50109633
PNG
((3-Hydroxycarbamoyl-1,3,4,9-tetrahydro-beta-carbol...)
Show SMILES CCOP(=O)(N1Cc2[nH]c3ccccc3c2CC1C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C21H24N3O5P/c1-3-29-30(27,15-10-8-14(28-2)9-11-15)24-13-19-17(12-20(24)21(25)23-26)16-6-4-5-7-18(16)22-19/h4-11,20,22,26H,3,12-13H2,1-2H3,(H,23,25)
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2.04n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230134
PNG
(CHEMBL4087046)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1F)ccc3OC |r,THB:29:9:5.4.6:13|
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2.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230144
PNG
(CHEMBL4081763)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C(F)(F)F)ccc3OC |r,THB:29:9:5.4.6:13|
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2.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230141
PNG
(CHEMBL4083587)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1Br)ccc3OC |r,THB:29:9:5.4.6:13|
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2.10n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50109633
PNG
((3-Hydroxycarbamoyl-1,3,4,9-tetrahydro-beta-carbol...)
Show SMILES CCOP(=O)(N1Cc2[nH]c3ccccc3c2CC1C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C21H24N3O5P/c1-3-29-30(27,15-10-8-14(28-2)9-11-15)24-13-19-17(12-20(24)21(25)23-26)16-6-4-5-7-18(16)22-19/h4-11,20,22,26H,3,12-13H2,1-2H3,(H,23,25)
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2.20n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50291705
PNG
((S)-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquin...)
Show SMILES COc1ccc(cc1)[P@@](=O)(OCCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H22F3N2O5P/c1-29-16-6-8-17(9-7-16)31(28,30-11-10-20(21,22)23)25-13-15-5-3-2-4-14(15)12-18(25)19(26)24-27/h2-9,18,27H,10-13H2,1H3,(H,24,26)/t18-,31-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-1 (MMP-1)


J Med Chem 45: 930-6 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3KS7
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50291705
PNG
((S)-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquin...)
Show SMILES COc1ccc(cc1)[P@@](=O)(OCCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H22F3N2O5P/c1-29-16-6-8-17(9-7-16)31(28,30-11-10-20(21,22)23)25-13-15-5-3-2-4-14(15)12-18(25)19(26)24-27/h2-9,18,27H,10-13H2,1H3,(H,24,26)/t18-,31-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory constant against recombinant human Matrix metalloproteinase-1


Bioorg Med Chem Lett 12: 581-4 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HCM
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230167
PNG
(CHEMBL4071220)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(Br)c1)ccc3OC |r,THB:29:9:5.4.6:13|
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2.30n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230160
PNG
(CHEMBL4065120)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(OC)c1)ccc3OC |r,THB:29:9:5.4.6:13|
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2.40n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50109622
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)P(=O)(OCC1CCCCC1)N1Cc2ccccc2CC1C(=O)NO
Show InChI InChI=1S/C24H31N2O5P/c1-30-21-11-13-22(14-12-21)32(29,31-17-18-7-3-2-4-8-18)26-16-20-10-6-5-9-19(20)15-23(26)24(27)25-28/h5-6,9-14,18,23,28H,2-4,7-8,15-17H2,1H3,(H,25,27)
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2.43n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156267
PNG
(3-Amino-N-(3-{(R)-1-hydroxy-2-[2-(7-methanesulfony...)
Show SMILES CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)c[nH]c12
Show InChI InChI=1S/C25H28N4O5S2/c1-35(31,32)24-10-4-9-22-18(15-28-25(22)24)11-12-27-16-23(30)17-5-2-7-20(13-17)29-36(33,34)21-8-3-6-19(26)14-21/h2-10,13-15,23,27-30H,11-12,16,26H2,1H3/t23-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50109630
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)P(=O)(OC)N1Cc2ccccc2CC1C(=O)NO
Show InChI InChI=1S/C18H21N2O5P/c1-24-15-7-9-16(10-8-15)26(23,25-2)20-12-14-6-4-3-5-13(14)11-17(20)18(21)19-22/h3-10,17,22H,11-12H2,1-2H3,(H,19,21)
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2.95n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50109614
PNG
(CHEMBL353536 | [4-(2-Ethoxy-ethoxy)-phenyl]-(3-hyd...)
Show SMILES CCOCCOc1ccc(cc1)P(=O)(OCC)N1Cc2ccccc2CC1C(=O)NO
Show InChI InChI=1S/C22H29N2O6P/c1-3-28-13-14-29-19-9-11-20(12-10-19)31(27,30-4-2)24-16-18-8-6-5-7-17(18)15-21(24)22(25)23-26/h5-12,21,26H,3-4,13-16H2,1-2H3,(H,23,25)
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2.98n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230156
PNG
(CHEMBL4097697)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(C)c1)ccc3OC |r,THB:29:9:5.4.6:13|
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3n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50109631
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)P(=O)(OCCc1ccccn1)N1Cc2ccccc2CC1C(=O)NO
Show InChI InChI=1S/C24H26N3O5P/c1-31-21-9-11-22(12-10-21)33(30,32-15-13-20-8-4-5-14-25-20)27-17-19-7-3-2-6-18(19)16-23(27)24(28)26-29/h2-12,14,23,29H,13,15-17H2,1H3,(H,26,28)
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3.14n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50291705
PNG
((S)-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquin...)
Show SMILES COc1ccc(cc1)[P@@](=O)(OCCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H22F3N2O5P/c1-29-16-6-8-17(9-7-16)31(28,30-11-10-20(21,22)23)25-13-15-5-3-2-4-14(15)12-18(25)19(26)24-27/h2-9,18,27H,10-13H2,1H3,(H,24,26)/t18-,31-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-3 (MMP-3)


J Med Chem 45: 930-6 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3KS7
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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3.30n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonistic activity of the compound towards retinoic acid receptor-alpha


J Med Chem 40: 4222-34 (1998)


Article DOI: 10.1021/jm9704309
BindingDB Entry DOI: 10.7270/Q21J98VC
More data for this
Ligand-Target Pair
Matrix metalloproteinase (2 and 3)


(Homo sapiens (Human))
BDBM50291705
PNG
((S)-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquin...)
Show SMILES COc1ccc(cc1)[P@@](=O)(OCCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H22F3N2O5P/c1-29-16-6-8-17(9-7-16)31(28,30-11-10-20(21,22)23)25-13-15-5-3-2-4-14(15)12-18(25)19(26)24-27/h2-9,18,27H,10-13H2,1H3,(H,24,26)/t18-,31-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory constant against recombinant human Matrix metalloproteinase-1


Bioorg Med Chem Lett 12: 581-4 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HCM
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109631
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)P(=O)(OCCc1ccccn1)N1Cc2ccccc2CC1C(=O)NO
Show InChI InChI=1S/C24H26N3O5P/c1-31-21-9-11-22(12-10-21)33(30,32-15-13-20-8-4-5-14-25-20)27-17-19-7-3-2-6-18(19)16-23(27)24(28)26-29/h2-12,14,23,29H,13,15-17H2,1H3,(H,26,28)
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3.42n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50230136
PNG
(CHEMBL4068322)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1cccc(Cl)c1)ccc3OC |r,THB:29:9:5.4.6:13|
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3.5n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL




J Med Chem 60: 1018-1040 (2017)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50194208
PNG
((1S,2R)-trans-2-[2-(4-chlorobenzylamino)ethyl]-1-(...)
Show SMILES Clc1ccc(CNCC[C@H]2C[C@@H]2c2cnc[nH]2)cc1
Show InChI InChI=1S/C15H18ClN3/c16-13-3-1-11(2-4-13)8-17-6-5-12-7-14(12)15-9-18-10-19-15/h1-4,9-10,12,14,17H,5-8H2,(H,18,19)/t12-,14-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methyl-histamine from human histamine H3 receptor expressed in human HEK293-EBNA cells


J Med Chem 53: 3585-93 (2010)


Article DOI: 10.1021/jm901848b
BindingDB Entry DOI: 10.7270/Q2MP53DM
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50109630
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)P(=O)(OC)N1Cc2ccccc2CC1C(=O)NO
Show InChI InChI=1S/C18H21N2O5P/c1-24-15-7-9-16(10-8-15)26(23,25-2)20-12-14-6-4-3-5-13(14)11-17(20)18(21)19-22/h3-10,17,22H,11-12H2,1-2H3,(H,19,21)
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3.64n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50291704
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)[P@](=O)(OCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C19H20F3N2O5P/c1-28-15-6-8-16(9-7-15)30(27,29-12-19(20,21)22)24-11-14-5-3-2-4-13(14)10-17(24)18(25)23-26/h2-9,17,26H,10-12H2,1H3,(H,23,25)/t17-,30+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloproteinase-3)


Bioorg Med Chem Lett 12: 581-4 (2002)


BindingDB Entry DOI: 10.7270/Q2K64HCM
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50291704
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)[P@](=O)(OCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C19H20F3N2O5P/c1-28-15-6-8-16(9-7-15)30(27,29-12-19(20,21)22)24-11-14-5-3-2-4-13(14)10-17(24)18(25)23-26/h2-9,17,26H,10-12H2,1H3,(H,23,25)/t17-,30+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-9 (MMP-9)


J Med Chem 45: 930-6 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3KS7
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50109624
PNG
((6-Hydroxycarbamoyl-6,7-dihydro-4H-thieno[3,2-c]py...)
Show SMILES CCOP(=O)(N1Cc2ccsc2CC1C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C17H21N2O5PS/c1-3-24-25(22,14-6-4-13(23-2)5-7-14)19-11-12-8-9-26-16(12)10-15(19)17(20)18-21/h4-9,15,21H,3,10-11H2,1-2H3,(H,18,20)
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3.80n/an/an/an/an/an/an/an/a



Nippon Organon K.K.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).


J Med Chem 45: 919-29 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8G9Q
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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3.80n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
Agonistic activity of the compound towards retinoid X receptor-beta


J Med Chem 40: 4222-34 (1998)


Article DOI: 10.1021/jm9704309
BindingDB Entry DOI: 10.7270/Q21J98VC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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4n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5959-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.035
BindingDB Entry DOI: 10.7270/Q2GQ6X7S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50156260
PNG
(CHEMBL184407 | Methanesulfonic acid 3-(2-{(R)-(R)-...)
Show SMILES C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1
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4n/an/an/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor


Bioorg Med Chem Lett 14: 5963-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.054
BindingDB Entry DOI: 10.7270/Q2BZ65HF
More data for this
Ligand-Target Pair
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