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Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'bowen' and Initial = 'jp'   
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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0.427n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
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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0.430n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50004796
PNG
(8-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES Oc1cc2C(CNCCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,18-19H,6-7,10H2
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2.40n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
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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5n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50038349
PNG
((S)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m0/s1
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6.60n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50038349
PNG
((S)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m0/s1
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6.60n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50022051
PNG
(1-Phenyl-6-chloro-7-hydroxy-N-methyl-1,2,3,4-tetra...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3
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13n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50228322
PNG
(CHEMBL64117)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-10-15(18)17(20)11-14(13)16(19)9-12-5-3-2-4-6-12/h2-6,10-11,16,20H,7-9H2,1H3/t16-/m0/s1
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27n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
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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50n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50022052
PNG
(1-Benzyl-6-chloro-2-methyl-1,2,3,4-tetrahydro-isoq...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C1Cc1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-10-15(18)17(20)11-14(13)16(19)9-12-5-3-2-4-6-12/h2-6,10-11,16,20H,7-9H2,1H3
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53n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50228321
PNG
(CHEMBL302393)
Show SMILES CN1C[C@@H](c2ccccc2)c2cc(O)c(Cl)cc2C1
Show InChI InChI=1S/C16H16ClNO/c1-18-9-12-7-15(17)16(19)8-13(12)14(10-18)11-5-3-2-4-6-11/h2-8,14,19H,9-10H2,1H3/t14-/m0/s1
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87n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50367602
PNG
(CHEMBL65397)
Show SMILES Oc1cc2[C@@H](NCCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-13-8-11-6-7-17-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15,17-18H,6-7H2/t15-/m0/s1
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140n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50367602
PNG
(CHEMBL65397)
Show SMILES Oc1cc2[C@@H](NCCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-13-8-11-6-7-17-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15,17-18H,6-7H2/t15-/m0/s1
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141n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50228322
PNG
(CHEMBL64117)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-10-15(18)17(20)11-14(13)16(19)9-12-5-3-2-4-6-12/h2-6,10-11,16,20H,7-9H2,1H3/t16-/m0/s1
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145n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50022053
PNG
(1-Benzyl-6-chloro-2-methyl-1,2,3,4-tetrahydro-isoq...)
Show SMILES CN1CC(c2ccccc2)c2cc(O)c(Cl)cc2C1
Show InChI InChI=1S/C16H16ClNO/c1-18-9-12-7-15(17)16(19)8-13(12)14(10-18)11-5-3-2-4-6-11/h2-8,14,19H,9-10H2,1H3
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174n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50367601
PNG
(CHEMBL293828)
Show SMILES CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C18H20ClNO/c1-2-9-20-10-8-14-11-16(19)17(21)12-15(14)18(20)13-6-4-3-5-7-13/h3-7,11-12,18,21H,2,8-10H2,1H3/t18-/m0/s1
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178n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Antibacterial activity against Escherichia coli


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50367601
PNG
(CHEMBL293828)
Show SMILES CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C18H20ClNO/c1-2-9-20-10-8-14-11-16(19)17(21)12-15(14)18(20)13-6-4-3-5-7-13/h3-7,11-12,18,21H,2,8-10H2,1H3/t18-/m0/s1
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179n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50228321
PNG
(CHEMBL302393)
Show SMILES CN1C[C@@H](c2ccccc2)c2cc(O)c(Cl)cc2C1
Show InChI InChI=1S/C16H16ClNO/c1-18-9-12-7-15(17)16(19)8-13(12)14(10-18)11-5-3-2-4-6-11/h2-8,14,19H,9-10H2,1H3/t14-/m0/s1
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263n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50228323
PNG
(CHEMBL59603)
Show SMILES Oc1cc2[C@@H](CNCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-14-6-11-8-17-9-13(12(11)7-15(14)18)10-4-2-1-3-5-10/h1-7,13,17-18H,8-9H2/t13-/m0/s1
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282n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50022052
PNG
(1-Benzyl-6-chloro-2-methyl-1,2,3,4-tetrahydro-isoq...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C1Cc1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-10-15(18)17(20)11-14(13)16(19)9-12-5-3-2-4-6-12/h2-6,10-11,16,20H,7-9H2,1H3
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287n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50038350
PNG
((R)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m1/s1
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442n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50038350
PNG
((R)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m1/s1
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447n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50022053
PNG
(1-Benzyl-6-chloro-2-methyl-1,2,3,4-tetrahydro-isoq...)
Show SMILES CN1CC(c2ccccc2)c2cc(O)c(Cl)cc2C1
Show InChI InChI=1S/C16H16ClNO/c1-18-9-12-7-15(17)16(19)8-13(12)14(10-18)11-5-3-2-4-6-11/h2-8,14,19H,9-10H2,1H3
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522n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50022054
PNG
(7-Chloro-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-6...)
Show SMILES Oc1cc2C(CNCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-14-6-11-8-17-9-13(12(11)7-15(14)18)10-4-2-1-3-5-10/h1-7,13,17-18H,8-9H2
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565n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50004796
PNG
(8-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...)
Show SMILES Oc1cc2C(CNCCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,18-19H,6-7,10H2
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676n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50367600
PNG
(CHEMBL1788322)
Show SMILES Oc1cc2[C@H](NCCc2cc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C15H14ClNO/c16-13-8-11-6-7-17-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15,17-18H,6-7H2/t15-/m1/s1
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743n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]SCH-23,390 binding to Dopamine receptor D1 at 0.25 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) 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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891n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
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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900n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50022051
PNG
(1-Phenyl-6-chloro-7-hydroxy-N-methyl-1,2,3,4-tetra...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3
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915n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50228323
PNG
(CHEMBL59603)
Show SMILES Oc1cc2[C@@H](CNCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-14-6-11-8-17-9-13(12(11)7-15(14)18)10-4-2-1-3-5-10/h1-7,13,17-18H,8-9H2/t13-/m0/s1
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1.82E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50038349
PNG
((S)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m0/s1
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1.85E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50038349
PNG
((S)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m0/s1
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1.86E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Antibacterial activity against Escherichia coli


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50367601
PNG
(CHEMBL293828)
Show SMILES CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C18H20ClNO/c1-2-9-20-10-8-14-11-16(19)17(21)12-15(14)18(20)13-6-4-3-5-7-13/h3-7,11-12,18,21H,2,8-10H2,1H3/t18-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50367601
PNG
(CHEMBL293828)
Show SMILES CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
Show InChI InChI=1S/C18H20ClNO/c1-2-9-20-10-8-14-11-16(19)17(21)12-15(14)18(20)13-6-4-3-5-7-13/h3-7,11-12,18,21H,2,8-10H2,1H3/t18-/m0/s1
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1.91E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of dihydrofolate reductase of Escherichia coli


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50022054
PNG
(7-Chloro-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-6...)
Show SMILES Oc1cc2C(CNCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-14-6-11-8-17-9-13(12(11)7-15(14)18)10-4-2-1-3-5-10/h1-7,13,17-18H,8-9H2
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3.62E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50367602
PNG
(CHEMBL65397)
Show SMILES Oc1cc2[C@@H](NCCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-13-8-11-6-7-17-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15,17-18H,6-7H2/t15-/m0/s1
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3.72E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50367602
PNG
(CHEMBL65397)
Show SMILES Oc1cc2[C@@H](NCCc2cc1Cl)c1ccccc1
Show InChI InChI=1S/C15H14ClNO/c16-13-8-11-6-7-17-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15,17-18H,6-7H2/t15-/m0/s1
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3.75E+3n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50038350
PNG
((R)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m1/s1
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1.91E+4n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 32: 2050-8 (1989)


BindingDB Entry DOI: 10.7270/Q2RV0QXV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50038350
PNG
((R)-6-Chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydro-...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
Show InChI InChI=1S/C16H16ClNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m1/s1
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1.92E+4n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50367600
PNG
(CHEMBL1788322)
Show SMILES Oc1cc2[C@H](NCCc2cc1Cl)c1ccccc1 |r|
Show InChI InChI=1S/C15H14ClNO/c16-13-8-11-6-7-17-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15,17-18H,6-7H2/t15-/m1/s1
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2.63E+4n/an/an/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM


J Med Chem 31: 1941-6 (1988)


BindingDB Entry DOI: 10.7270/Q20002PD
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50108151
PNG
(CHEMBL75164 | N-{2,3-Dihydroxy-1-[4-(4-trifluorome...)
Show SMILES OC[C@@H](O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C18H18F3NO8S/c19-18(20,21)30-14-3-1-12(2-4-14)29-13-5-7-15(8-6-13)31(27,28)10-16(17(25)9-23)22(26)11-24/h1-8,11,16-17,23,25-26H,9-10H2/t16?,17-/m1/s1
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PubMed
n/an/a 0.0920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50108131
PNG
(CHEMBL307413 | N-Hydroxy-N-{1-hydroxymethyl-2-[4-(...)
Show SMILES OCC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C17H16F3NO7S/c18-17(19,20)28-15-3-1-13(2-4-15)27-14-5-7-16(8-6-14)29(25,26)10-12(9-22)21(24)11-23/h1-8,11-12,22,24H,9-10H2
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n/an/a 0.260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50108163
PNG
(CHEMBL309329 | N-Hydroxy-N-{1-(2-hydroxy-ethoxymet...)
Show SMILES OCCOCC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C19H20F3NO8S/c20-19(21,22)31-17-3-1-15(2-4-17)30-16-5-7-18(8-6-16)32(27,28)12-14(23(26)13-25)11-29-10-9-24/h1-8,13-14,24,26H,9-12H2
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50385603
PNG
(CHEMBL2041308)
Show SMILES CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(cc2)-c2ccc(OC(F)(F)F)cc2)N(O)C=O)C1=O
Show InChI InChI=1S/C22H22F3N3O7S/c1-21(2)19(30)27(20(31)26-21)11-16(28(32)13-29)12-36(33,34)18-9-5-15(6-10-18)14-3-7-17(8-4-14)35-22(23,24)25/h3-10,13,16,32H,11-12H2,1-2H3,(H,26,31)
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n/an/a 0.340n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50108171
PNG
(CHEMBL77874 | N-Hydroxy-N-{3-hydroxy-2-hydroxymeth...)
Show SMILES OCC(CO)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C19H20F3NO8S/c20-19(21,22)31-16-3-1-14(2-4-16)30-15-5-7-17(8-6-15)32(28,29)11-18(23(27)12-26)13(9-24)10-25/h1-8,12-13,18,24-25,27H,9-11H2
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n/an/a 0.490n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50128610
PNG
(2-(4-Methoxy-benzenesulfonyl)-4-methylene-2-(2-met...)
Show SMILES [#6]-[#8]-c1ccc(cc1)S(=O)(=O)C([#6]\[#6]=[#6](\[#6])-[#6])([#6]\[#6]=[#6](/[#6])-[#6])[#6](=O)-[#7]-[#8]
Show InChI InChI=1S/C19H27NO5S/c1-14(2)10-12-19(18(21)20-22,13-11-15(3)4)26(23,24)17-8-6-16(25-5)7-9-17/h6-11,22H,12-13H2,1-5H3,(H,20,21)
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50385604
PNG
(CHEMBL2041307)
Show SMILES CC1(C)OC[C@@H](O1)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O |r|
Show InChI InChI=1S/C21H22F3NO8S/c1-20(2)30-11-19(33-20)18(25(27)13-26)12-34(28,29)17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3/t18?,19-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50108143
PNG
(4-{3-(Formyl-hydroxy-amino)-4-[4-(4-trifluorometho...)
Show SMILES ON(C=O)C(CCc1ccc(cc1)C(O)=O)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C25H22F3NO8S/c26-25(27,28)37-22-9-7-20(8-10-22)36-21-11-13-23(14-12-21)38(34,35)15-19(29(33)16-30)6-3-17-1-4-18(5-2-17)24(31)32/h1-2,4-5,7-14,16,19,33H,3,6,15H2,(H,31,32)
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n/an/a 0.530n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50108138
PNG
(CHEMBL78052 | N-Hydroxy-N-{3-(4-methanesulfonyl-pi...)
Show SMILES CS(=O)(=O)N1CCN(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)CC1
Show InChI InChI=1S/C23H28F3N3O8S2/c1-38(32,33)28-14-12-27(13-15-28)11-10-18(29(31)17-30)16-39(34,35)22-8-6-20(7-9-22)36-19-2-4-21(5-3-19)37-23(24,25)26/h2-9,17-18,31H,10-16H2,1H3
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n/an/a 0.790n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50108150
PNG
(CHEMBL75567 | N-{1-Dimethylaminomethyl-2-[4-(4-tri...)
Show SMILES CN(C)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C19H21F3N2O6S/c1-23(2)11-14(24(26)13-25)12-31(27,28)18-9-7-16(8-10-18)29-15-3-5-17(6-4-15)30-19(20,21)22/h3-10,13-14,26H,11-12H2,1-2H3
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MMP9


ACS Med Chem Lett 2: 455-460 (2011)


Article DOI: 10.1021/ml200031m
BindingDB Entry DOI: 10.7270/Q2HQ40ZK
More data for this
Ligand-Target Pair
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