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Compile Data Set for Download or QSAR

Found 168 hits with Last Name = 'alberts' and Initial = 'il'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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1.10n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210757
PNG
(CHEMBL3921278)
Show SMILES [H][C@@]12Cc3c(Br)cc(O)c(OCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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1.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210764
PNG
(CHEMBL3976659)
Show SMILES [H][C@@]12Cc3c(Br)cc(O)c(OCCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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2.20n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210759
PNG
(CHEMBL3905947)
Show SMILES [H][C@@]12Cc3c(Br)cc(O)c(OCCCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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2.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175544
PNG
(CHEMBL198664 | N-Hydroxy-4-oxo-4-(4-trifluoromethy...)
Show SMILES ONC(=O)CCC(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO3/c12-11(13,14)8-3-1-7(2-4-8)9(16)5-6-10(17)15-18/h1-4,18H,5-6H2,(H,15,17)
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3n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175545
PNG
(CHEMBL197685 | N-Hydroxycarbamoylmethyl-4-trifluor...)
Show SMILES ONC(=O)CNC(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H9F3N2O3/c11-10(12,13)7-3-1-6(2-4-7)9(17)14-5-8(16)15-18/h1-4,18H,5H2,(H,14,17)(H,15,16)
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3n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175561
PNG
(CHEMBL198988 | N-Hydroxy-3-(4-trifluoromethyl-benz...)
Show SMILES ONC(=O)CCS(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H10F3NO4S/c11-10(12,13)7-1-3-8(4-2-7)19(17,18)6-5-9(15)14-16/h1-4,16H,5-6H2,(H,14,15)
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3n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50146629
PNG
(CHEMBL330040 | N-Hydroxy-2-[(4-nitro-benzyl)-(4-tr...)
Show SMILES ONC(=O)CN(Cc1ccc(cc1)[N+]([O-])=O)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H14F3N3O6S/c17-16(18,19)12-3-7-14(8-4-12)29(27,28)21(10-15(23)20-24)9-11-1-5-13(6-2-11)22(25)26/h1-8,24H,9-10H2,(H,20,23)
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3n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175531
PNG
(CHEMBL199156 | N-Hydroxy-2-(4-trifluoromethyl-benz...)
Show SMILES ONC(=O)CNS(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C9H9F3N2O4S/c10-9(11,12)6-1-3-7(4-2-6)19(17,18)13-5-8(15)14-16/h1-4,13,16H,5H2,(H,14,15)
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3n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210767
PNG
(CHEMBL3945691)
Show SMILES [H][C@@]12Cc3c(Br)cc(O)c(OCCOC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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4.20n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50088118
PNG
(2-(N-(4-nitrobenzyl)-2,3,4,5,6-pentafluorophenylsu...)
Show SMILES ONC(=O)CN(Cc1ccc(cc1)[N+]([O-])=O)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C15H10F5N3O6S/c16-10-11(17)13(19)15(14(20)12(10)18)30(28,29)22(6-9(24)21-25)5-7-1-3-8(4-2-7)23(26)27/h1-4,25H,5-6H2,(H,21,24)
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5n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210761
PNG
(CHEMBL3961827)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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5.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152837
PNG
(CHEMBL595489)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4OC
Show InChI InChI=1/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
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5.60n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC |r|
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152842
PNG
(CHEMBL3780268)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCCCO)c4OC
Show InChI InChI=1/C22H27NO5/c1-26-21-11-15-6-7-23-13-17-14(10-18(23)16(15)12-19(21)25)4-5-20(22(17)27-2)28-9-3-8-24/h4-5,11-12,18,24-25H,3,6-10,13H2,1-2H3
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6.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210754
PNG
(CHEMBL3982215)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCCOC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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7.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152846
PNG
(CHEMBL3780506)
Show SMILES CCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C22H27NO4/c1-4-9-27-20-6-5-14-10-18-16-12-19(24)21(25-2)11-15(16)7-8-23(18)13-17(14)22(20)26-3/h5-6,11-12,18,24H,4,7-10,13H2,1-3H3
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7.80n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175550
PNG
(CHEMBL198377 | N-Hydroxy-4-oxo-4-[4-(pyridin-4-ylo...)
Show SMILES ONC(=O)CCC(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C15H14N2O4/c18-14(5-6-15(19)17-20)11-1-3-12(4-2-11)21-13-7-9-16-10-8-13/h1-4,7-10,20H,5-6H2,(H,17,19)
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8.20n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175557
PNG
(CHEMBL194570 | N-Hydroxy-2-[4-(pyridin-4-yloxy)-be...)
Show SMILES ONC(=O)CNS(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C13H13N3O5S/c17-13(16-18)9-15-22(19,20)12-3-1-10(2-4-12)21-11-5-7-14-8-6-11/h1-8,15,18H,9H2,(H,16,17)
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8.20n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175529
PNG
(CHEMBL383560 | N-Hydroxy-3-[4-(pyridin-4-yloxy)-be...)
Show SMILES ONC(=O)CCS(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C14H14N2O5S/c17-14(16-18)7-10-22(19,20)13-3-1-11(2-4-13)21-12-5-8-15-9-6-12/h1-6,8-9,18H,7,10H2,(H,16,17)
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8.20n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175541
PNG
(CHEMBL438261 | N-Hydroxycarbamoylmethyl-4-(pyridin...)
Show SMILES ONC(=O)CNC(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C14H13N3O4/c18-13(17-20)9-16-14(19)10-1-3-11(4-2-10)21-12-5-7-15-8-6-12/h1-8,20H,9H2,(H,16,19)(H,17,18)
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8.20n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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9.60n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210763
PNG
(CHEMBL3894329)
Show SMILES [H][C@@]12Cc3c(Br)cc(O)c(OC(C)CC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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9.70n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210756
PNG
(CHEMBL3975220)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCCCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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11n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152841
PNG
(CHEMBL3780184)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OCC1CC1)c4OC
Show InChI InChI=1/C23H27NO4/c1-26-22-10-16-7-8-24-12-18-15(9-19(24)17(16)11-20(22)25)5-6-21(23(18)27-2)28-13-14-3-4-14/h5-6,10-11,14,19,25H,3-4,7-9,12-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152847
PNG
(CHEMBL3779928)
Show SMILES CCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C21H25NO4/c1-4-26-19-6-5-13-9-17-15-11-18(23)20(24-2)10-14(15)7-8-22(17)12-16(13)21(19)25-3/h5-6,10-11,17,23H,4,7-9,12H2,1-3H3
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210762
PNG
(CHEMBL3954556)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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12n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152845
PNG
(CHEMBL3781840)
Show SMILES CCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C23H29NO4/c1-4-5-10-28-21-7-6-15-11-19-17-13-20(25)22(26-2)12-16(17)8-9-24(19)14-18(15)23(21)27-3/h6-7,12-13,19,25H,4-5,8-11,14H2,1-3H3
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13n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152836
PNG
(CHEMBL3780481)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
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15n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50210754
PNG
(CHEMBL3982215)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCCOC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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18n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting metho...


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152844
PNG
(CHEMBL3780140)
Show SMILES CCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C24H31NO4/c1-4-5-6-11-29-22-8-7-16-12-20-18-14-21(26)23(27-2)13-17(18)9-10-25(20)15-19(16)24(22)28-3/h7-8,13-14,20,26H,4-6,9-12,15H2,1-3H3
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19n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50210758
PNG
(CHEMBL3945856)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCCCCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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23n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting metho...


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC |r|
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
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30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting metho...


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC |r|
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
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30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin) by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210758
PNG
(CHEMBL3945856)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCCCCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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31n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50210754
PNG
(CHEMBL3982215)
Show SMILES [H][C@@]12Cc3ccc(O)c(OCCOC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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31n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting metho...


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50210765
PNG
(CHEMBL3964242)
Show SMILES [H][C@@]12Cc3c(Br)cc(O)c(OCCCCC)c3CN1CCc1cc(OC)c(O)cc21 |r|
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32n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEKT cell membranes after 90 mins by microbeta scintillation counting method


Eur J Med Chem 125: 255-268 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.036
BindingDB Entry DOI: 10.7270/Q2KW5J1T
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM11328
PNG
(CHEMBL83508 | Hydroxamate 9 | N-hydroxy-2-[(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
Show InChI InChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)


Article DOI: 10.1021/jm031061l
BindingDB Entry DOI: 10.7270/Q2ZG6T0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175551
PNG
(CHEMBL366010 | N-Hydroxy-4-(4-methoxy-phenyl)-4-ox...)
Show SMILES COc1ccc(cc1)C(=O)CCC(=O)NO
Show InChI InChI=1S/C11H13NO4/c1-16-9-4-2-8(3-5-9)10(13)6-7-11(14)12-15/h2-5,15H,6-7H2,1H3,(H,12,14)
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175543
PNG
(CHEMBL198662 | N-Hydroxy-3-(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)CCC(=O)NO
Show InChI InChI=1S/C10H13NO5S/c1-16-8-2-4-9(5-3-8)17(14,15)7-6-10(12)11-13/h2-5,13H,6-7H2,1H3,(H,11,12)
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50175547
PNG
(CHEMBL198048 | N-Hydroxycarbamoylmethyl-4-methoxy-...)
Show SMILES COc1ccc(cc1)C(=O)NCC(=O)NO
Show InChI InChI=1S/C10H12N2O4/c1-16-8-4-2-7(3-5-8)10(14)11-6-9(13)12-15/h2-5,15H,6H2,1H3,(H,11,14)(H,12,13)
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33n/an/an/an/an/an/an/an/a



De Novo Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards (MMP-1) matrix metalloproteinase-1


J Med Chem 48: 6585-96 (2005)


Article DOI: 10.1021/jm050196j
BindingDB Entry DOI: 10.7270/Q20K284B
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50152836
PNG
(CHEMBL3780481)
Show SMILES COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
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37n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50152843
PNG
(CHEMBL3781035)
Show SMILES CCCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C25H33NO4/c1-4-5-6-7-12-30-23-9-8-17-13-21-19-15-22(27)24(28-2)14-18(19)10-11-26(21)16-20(17)25(23)29-3/h8-9,14-15,21,27H,4-7,10-13,16H2,1-3H3
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37n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50152843
PNG
(CHEMBL3781035)
Show SMILES CCCCCCOc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1OC
Show InChI InChI=1/C25H33NO4/c1-4-5-6-7-12-30-23-9-8-17-13-21-19-15-22(27)24(28-2)14-18(19)10-11-26(21)16-20(17)25(23)29-3/h8-9,14-15,21,27H,4-7,10-13,16H2,1-3H3
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40n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay


Bioorg Med Chem 24: 2060-71 (2016)


BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
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