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Compile Data Set for Download or QSAR

Found 371 hits with Last Name = 'alberts' and Initial = 'i'   
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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Antagonist activity at dopamine D1 receptor (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127305
BindingDB Entry DOI: 10.7270/Q2377D85
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Antagonist activity at dopamine D5 receptor (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127305
BindingDB Entry DOI: 10.7270/Q2377D85
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50004822
PNG
((R)-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine...)
Show SMILES Oc1cc2CCNC[C@H](c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D5 receptor (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127305
BindingDB Entry DOI: 10.7270/Q2377D85
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127053
BindingDB Entry DOI: 10.7270/Q2H135KF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50487259
PNG
(CHEBI:64219 | [3H]NEMONAPRIDE)
Show SMILES CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H]1C |r|
Show InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
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0.860n/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 D4 receptor expressed in stable HEK cells incubated for 90 mins by microbeta counting meth...


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50004822
PNG
((R)-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine...)
Show SMILES Oc1cc2CCNC[C@H](c3ccccc3)c2cc1O
Show InChI InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1
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1n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D1 receptor (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127305
BindingDB Entry DOI: 10.7270/Q2377D85
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50087033
PNG
((1R,5aR)-1-methoxy-1,6-dimethyl-1,5,5a,6,7,8-hexah...)
Show SMILES CO[C@]1(C)c2cccc3C[C@H]4N(C)CCc5ccc1c(-c23)c45
Show InChI InChI=1S/C20H21NO/c1-20(22-3)14-6-4-5-13-11-16-18-12(9-10-21(16)2)7-8-15(20)19(18)17(13)14/h4-8,16H,9-11H2,1-3H3/t16-,20-/m1/s1
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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]-LSD from human 5-HT7 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50487259
PNG
(CHEBI:64219 | [3H]NEMONAPRIDE)
Show SMILES CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H]1C |r|
Show InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-Methylspiperone from dopamine D3 receptor (unknown origin) incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
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|
Show InChI InChI=1S/C20H22BrNO4/c1-3-26-20-14-10-22-5-4-11-6-19(25-2)17(23)8-12(11)16(22)7-13(14)15(21)9-18(20)24/h6,8-9,16,23-24H,3-5,7,10H2,1-2H3/t16-/m0/s1
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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))
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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2n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human D1 receptor


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127053
BindingDB Entry DOI: 10.7270/Q2H135KF
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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2n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human D2 receptor


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127053
BindingDB Entry DOI: 10.7270/Q2H135KF
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|
Show InChI InChI=1S/C21H24BrNO4/c1-3-6-27-21-15-11-23-5-4-12-7-20(26-2)18(24)9-13(12)17(23)8-14(15)16(22)10-19(21)25/h7,9-10,17,24-25H,3-6,8,11H2,1-2H3/t17-/m0/s1
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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(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50010301
PNG
(8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES CN1CCc2cc(Br)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
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2.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human D5 receptor


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127053
BindingDB Entry DOI: 10.7270/Q2H135KF
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|
Show InChI InChI=1S/C22H26BrNO4/c1-3-4-7-28-22-16-12-24-6-5-13-8-21(27-2)19(25)10-14(13)18(24)9-15(16)17(23)11-20(22)26/h8,10-11,18,25-26H,3-7,9,12H2,1-2H3/t18-/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]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)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127053
BindingDB Entry DOI: 10.7270/Q2H135KF
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))
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
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))
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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3n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50098549
PNG
((6aR,aR)-3-Methyl-2-(6-methyl-5,6,6a,7-tetrahydro-...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1cccc(-c2c(C)cccc2C#N)c-31 |wD:10.11,(21.5,-8.8,;21.5,-7.27,;22.84,-6.51,;22.87,-4.98,;21.53,-4.21,;21.56,-2.65,;20.23,-1.86,;18.86,-2.62,;18.86,-4.18,;20.19,-4.98,;20.19,-6.51,;18.86,-7.27,;17.55,-6.51,;16.21,-7.27,;14.91,-6.51,;14.91,-4.98,;16.21,-4.18,;16.18,-2.49,;14.78,-1.86,;13.54,-2.72,;14.66,-.33,;15.93,.56,;17.3,-.11,;17.42,-1.63,;18.76,-.84,;20.07,-.07,;17.55,-4.95,)|
Show InChI InChI=1S/C25H22N2/c1-16-6-3-9-19(15-26)23(16)20-10-5-8-18-14-22-25-17(12-13-27(22)2)7-4-11-21(25)24(18)20/h3-11,22H,12-14H2,1-2H3/t22-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT7 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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4n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50010301
PNG
(8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES CN1CCc2cc(Br)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
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4n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127305
BindingDB Entry DOI: 10.7270/Q2377D85
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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4n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127305
BindingDB Entry DOI: 10.7270/Q2377D85
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|
Show InChI InChI=1S/C21H24BrNO5/c1-26-5-6-28-21-15-11-23-4-3-12-7-20(27-2)18(24)9-13(12)17(23)8-14(15)16(22)10-19(21)25/h7,9-10,17,24-25H,3-6,8,11H2,1-2H3/t17-/m0/s1
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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
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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4.30n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in HEKT cells incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50544133
PNG
(CHEMBL4636148)
Show SMILES CN1CCc2cccc3-c4cc(NC(N)=O)ccc4CC1c23
Show InChI InChI=1S/C18H19N3O/c1-21-8-7-11-3-2-4-14-15-10-13(20-18(19)22)6-5-12(15)9-16(21)17(11)14/h2-6,10,16H,7-9H2,1H3,(H3,19,20,22)
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4.5n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
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|
Show InChI InChI=1S/C20H23NO4/c1-3-25-20-15-11-21-7-6-13-9-19(24-2)18(23)10-14(13)16(21)8-12(15)4-5-17(20)22/h4-5,9-10,16,22-23H,3,6-8,11H2,1-2H3/t16-/m0/s1
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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(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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5.60n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127305
BindingDB Entry DOI: 10.7270/Q2377D85
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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5.60n/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 expressed in stable fibroblast cells incubated for 90 mins by microbeta counti...


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
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=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
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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)


Article DOI: 10.1016/j.bmc.2016.03.037
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
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50544139
PNG
(CHEMBL4633786)
Show SMILES CN1CCc2cccc3-c4cc5nc(N)sc5cc4CC1c23
Show InChI InChI=1S/C18H17N3S/c1-21-6-5-10-3-2-4-12-13-9-14-16(22-18(19)20-14)8-11(13)7-15(21)17(10)12/h2-4,8-9,15H,5-7H2,1H3,(H2,19,20)
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6.5n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
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=1S/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)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50544140
PNG
(CHEMBL4633042)
Show SMILES CCCN1CCc2cccc3-c4cc5nc(N)sc5cc4CC1c23
Show InChI InChI=1S/C20H21N3S/c1-2-7-23-8-6-12-4-3-5-14-15-11-16-18(24-20(21)22-16)10-13(15)9-17(23)19(12)14/h3-5,10-11,17H,2,6-9H2,1H3,(H2,21,22)
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7.5n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
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|
Show InChI InChI=1S/C21H25NO5/c1-25-7-8-27-21-16-12-22-6-5-14-10-20(26-2)19(24)11-15(14)17(22)9-13(16)3-4-18(21)23/h3-4,10-11,17,23-24H,5-9,12H2,1-2H3/t17-/m0/s1
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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=1S/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)


Article DOI: 10.1016/j.bmc.2016.03.037
BindingDB Entry DOI: 10.7270/Q2SX6G3G
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))
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))
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)


Article DOI: 10.1016/j.bmc.2016.03.037
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|
Show InChI InChI=1S/C22H26BrNO4/c1-4-12(2)28-22-16-11-24-6-5-13-7-21(27-3)19(25)9-14(13)18(24)8-15(16)17(23)10-20(22)26/h7,9-10,12,18,25-26H,4-6,8,11H2,1-3H3/t12?,18-/m0/s1
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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
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50544137
PNG
(CHEMBL4641502)
Show SMILES CN1CCc2cccc-3c2C1Cc1ccc2nc(N)sc2c-31
Show InChI InChI=1S/C18H17N3S/c1-21-8-7-10-3-2-4-12-15(10)14(21)9-11-5-6-13-17(16(11)12)22-18(19)20-13/h2-6,14H,7-9H2,1H3,(H2,19,20)
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9.90n/an/an/an/an/an/an/an/a



City University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115578
BindingDB Entry DOI: 10.7270/Q22B92KJ
More data for this
Ligand-Target Pair
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