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Compile Data Set for Download or QSAR

Found 6556 hits with Last Name = 'johnson' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118030
PNG
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50111036
PNG
(Benzoic acid 9-(3-chloro-4-iodo-benzylidene)-7-aza...)
Show SMILES Clc1cc(\C=C2/CN3C4CCC3C(COC(=O)c3ccccc3)C2C4)ccc1I |TLB:13:12:5.6:8.24,THB:10:11:5.6:8.24|
Show InChI InChI=1S/C24H23ClINO2/c25-21-11-15(6-8-22(21)26)10-17-13-27-18-7-9-23(27)20(19(17)12-18)14-29-24(28)16-4-2-1-3-5-16/h1-6,8,10-11,18-20,23H,7,9,12-14H2/b17-10+
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0.0600n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes


J Med Chem 45: 1930-41 (2002)


BindingDB Entry DOI: 10.7270/Q2M32WHG
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50111036
PNG
(Benzoic acid 9-(3-chloro-4-iodo-benzylidene)-7-aza...)
Show SMILES Clc1cc(\C=C2/CN3C4CCC3C(COC(=O)c3ccccc3)C2C4)ccc1I |TLB:13:12:5.6:8.24,THB:10:11:5.6:8.24|
Show InChI InChI=1S/C24H23ClINO2/c25-21-11-15(6-8-22(21)26)10-17-13-27-18-7-9-23(27)20(19(17)12-18)14-29-24(28)16-4-2-1-3-5-16/h1-6,8,10-11,18-20,23H,7,9,12-14H2/b17-10+
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0.0600n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain


Bioorg Med Chem Lett 12: 993-5 (2002)


BindingDB Entry DOI: 10.7270/Q20K294R
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50111035
PNG
(Benzoic acid 9-(4-iodo-benzylidene)-7-aza-tricyclo...)
Show SMILES Ic1ccc(\C=C2/CN3C4CCC3C(COC(=O)c3ccccc3)C2C4)cc1 |TLB:14:13:6.7:9.25,THB:11:12:6.7:9.25|
Show InChI InChI=1S/C24H24INO2/c25-19-8-6-16(7-9-19)12-18-14-26-20-10-11-23(26)22(21(18)13-20)15-28-24(27)17-4-2-1-3-5-17/h1-9,12,20-23H,10-11,13-15H2/b18-12+
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0.100n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain


Bioorg Med Chem Lett 12: 993-5 (2002)


BindingDB Entry DOI: 10.7270/Q20K294R
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50111035
PNG
(Benzoic acid 9-(4-iodo-benzylidene)-7-aza-tricyclo...)
Show SMILES Ic1ccc(\C=C2/CN3C4CCC3C(COC(=O)c3ccccc3)C2C4)cc1 |TLB:14:13:6.7:9.25,THB:11:12:6.7:9.25|
Show InChI InChI=1S/C24H24INO2/c25-19-8-6-16(7-9-19)12-18-14-26-20-10-11-23(26)22(21(18)13-20)15-28-24(27)17-4-2-1-3-5-17/h1-9,12,20-23H,10-11,13-15H2/b18-12+
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0.100n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes


J Med Chem 45: 1930-41 (2002)


BindingDB Entry DOI: 10.7270/Q2M32WHG
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50112273
PNG
(Benzoic acid 9-naphthalen-2-ylmethylene-7-aza-tric...)
Show SMILES O=C(OCC1C2CCC3CC1\C(CN23)=C\c1ccc2ccccc2c1)c1ccccc1 |TLB:6:5:11.12:8.9,THB:3:4:11.12:8.9|
Show InChI InChI=1S/C28H27NO2/c30-28(21-7-2-1-3-8-21)31-18-26-25-16-24-12-13-27(26)29(24)17-23(25)15-19-10-11-20-6-4-5-9-22(20)14-19/h1-11,14-15,24-27H,12-13,16-18H2/b23-15+
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0.100n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes


J Med Chem 45: 1930-41 (2002)


BindingDB Entry DOI: 10.7270/Q2M32WHG
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50032539
PNG
((2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((Z)-styryl...)
Show SMILES CN1C2CCC1[C@@H](\C=C/c1ccccc1)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,0:1:6.15.16:4.3|
Show InChI InChI=1S/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/b13-7-/t19?,20-,21+,22?/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/a 4.90 3.05E+4n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222915
PNG
(4'-[5-(4-pyrrolidin-1-ylmethyl-phenylamino)-1H-pyr...)
Show SMILES Oc1ccc(c(O)c1)-c1ccc(cc1)-c1cc(Nc2ccc(CN3CCCC3)cc2)[nH]n1
Show InChI InChI=1S/C26H26N4O2/c31-22-11-12-23(25(32)15-22)19-5-7-20(8-6-19)24-16-26(29-28-24)27-21-9-3-18(4-10-21)17-30-13-1-2-14-30/h3-12,15-16,31-32H,1-2,13-14,17H2,(H2,27,28,29)
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0.180n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222916
PNG
(4'-{5-[4-(dimethylamino-methyl)-phenylamino]-2H-py...)
Show SMILES CN(C)Cc1ccc(Nc2cc(n[nH]2)-c2ccc(cc2)-c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C24H24N4O2/c1-28(2)15-16-3-9-19(10-4-16)25-24-14-22(26-27-24)18-7-5-17(6-8-18)21-12-11-20(29)13-23(21)30/h3-14,29-30H,15H2,1-2H3,(H2,25,26,27)
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0.190n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50123257
PNG
(4-Benzhydryl-pyridine | CHEMBL150045)
Show SMILES c1ccc(cc1)C(c1ccccc1)c1ccncc1
Show InChI InChI=1S/C18H15N/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,18H
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0.200n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of reuptake of DA into striatal nerve endings (synaptosomes)


Bioorg Med Chem Lett 13: 513-7 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8F1D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222920
PNG
(4'-{5-[6-(sec-butylamino-methyl)-pyridin-3-ylamino...)
Show SMILES CCC(C)NCc1ccc(Nc2cc(n[nH]2)-c2ccc(cc2)-c2ccc(O)cc2O)cn1
Show InChI InChI=1S/C25H27N5O2/c1-3-16(2)26-14-19-8-9-20(15-27-19)28-25-13-23(29-30-25)18-6-4-17(5-7-18)22-11-10-21(31)12-24(22)32/h4-13,15-16,26,31-32H,3,14H2,1-2H3,(H2,28,29,30)
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0.200n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50004167
PNG
((2R,3S)-3-(4-Chloro-phenyl)-2-((E)-2-chloro-vinyl)...)
Show SMILES CN1C2CCC1[C@@H](\C=C\Cl)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,THB:12:10:1:4.3,0:1:6.10.11:4.3|
Show InChI InChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8+/t13?,14-,15+,16?/m0/s1
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0.220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 3: 1327-1332 (1993)


Article DOI: 10.1016/S0960-894X(00)80341-8
BindingDB Entry DOI: 10.7270/Q2RJ4JZN
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50032536
PNG
((2R,3S)-3-(4-Chloro-phenyl)-2-((Z)-2-chloro-vinyl)...)
Show SMILES CN1C2CCC1[C@@H](\C=C/Cl)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,0:1:6.10.11:4.3|
Show InChI InChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8-/t13?,14-,15+,16?/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50181745
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]benzonitrile | CH...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
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0.25n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membranes


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222917
PNG
(4'-[5-(6-piperidin-1-ylmethyl-pyridin-3-ylamino)-1...)
Show SMILES Oc1ccc(c(O)c1)-c1ccc(cc1)-c1cc(Nc2ccc(CN3CCCCC3)nc2)[nH]n1
Show InChI InChI=1S/C26H27N5O2/c32-22-10-11-23(25(33)14-22)18-4-6-19(7-5-18)24-15-26(30-29-24)28-20-8-9-21(27-16-20)17-31-12-2-1-3-13-31/h4-11,14-16,32-33H,1-3,12-13,17H2,(H2,28,29,30)
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0.300n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075926
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(CCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-37-31-21-25(8-11-27(31)23-35-17-4-5-18-35)20-30-29-13-12-28(36)22-32(29)38-33(30)26-9-6-24(7-10-26)14-19-34-15-2-3-16-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50032534
PNG
((2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((E)-styryl...)
Show SMILES CN1C2CCC1[C@@H](\C=C\c1ccccc1)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,0:1:6.15.16:4.3|
Show InChI InChI=1S/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/b13-7+/t19?,20-,21+,22?/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50032539
PNG
((2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((Z)-styryl...)
Show SMILES CN1C2CCC1[C@@H](\C=C/c1ccccc1)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,0:1:6.15.16:4.3|
Show InChI InChI=1S/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/b13-7-/t19?,20-,21+,22?/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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0.310n/an/an/an/a 0.00000207 6.63E+3n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095128
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C34H40Cl2N4O2/c1-39-17-15-29(25-7-11-27(35)12-8-25)31(21-39)33(41)37-19-23-3-5-24(6-4-23)20-38-34(42)32-22-40(2)18-16-30(32)26-9-13-28(36)14-10-26/h3-14,29-32H,15-22H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31+,32+/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by PDSP Ki Database




J Med Chem 40: 2706-25 (1997)


Article DOI: 10.1021/jm970265x
BindingDB Entry DOI: 10.7270/Q27M06F9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222913
PNG
(4'-{5-[4-(isopropylamino-methyl)-phenylamino]-2H-p...)
Show SMILES CC(C)NCc1ccc(Nc2cc(n[nH]2)-c2ccc(cc2)-c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C25H26N4O2/c1-16(2)26-15-17-3-9-20(10-4-17)27-25-14-23(28-29-25)19-7-5-18(6-8-19)22-12-11-21(30)13-24(22)31/h3-14,16,26,30-31H,15H2,1-2H3,(H2,27,28,29)
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0.360n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181745
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]benzonitrile | CH...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
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0.370n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222914
PNG
(4'-[5-(4-cyclopropylaminomethyl-phenylamino)-2H-py...)
Show SMILES Oc1ccc(c(O)c1)-c1ccc(cc1)-c1cc(Nc2ccc(CNC3CC3)cc2)[nH]n1
Show InChI InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
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0.380n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075934
PNG
(2-[4-(2-Amino-3-hydroxy-propoxy)-phenyl]-3-(3-meth...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCC(N)CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C30H34N2O4S/c1-35-28-15-20(4-5-22(28)17-32-12-2-3-13-32)14-27-26-11-8-24(34)16-29(26)37-30(27)21-6-9-25(10-7-21)36-19-23(31)18-33/h4-11,15-16,23,33-34H,2-3,12-14,17-19,31H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50004167
PNG
((2R,3S)-3-(4-Chloro-phenyl)-2-((E)-2-chloro-vinyl)...)
Show SMILES CN1C2CCC1[C@@H](\C=C\Cl)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,THB:12:10:1:4.3,0:1:6.10.11:4.3|
Show InChI InChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8+/t13?,14-,15+,16?/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118598
PNG
(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-1-(3-p...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(C\C=C\c2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H31F2NO/c30-27-12-8-25(9-13-27)29(26-10-14-28(31)15-11-26)33-22-18-24-16-20-32(21-17-24)19-4-7-23-5-2-1-3-6-23/h1-15,24,29H,16-22H2/b7-4+
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0.450n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075937
PNG
(2-{4-[2-(2-Hydroxymethyl-pyrrolidin-1-yl)-ethoxy]-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222921
PNG
(3-(1H-benzo[d]imidazol-2-yl)-N-(2,4-dihydroxypheny...)
Show SMILES Oc1ccc(NC(=O)c2ccc3c(n[nH]c3c2)-c2nc3ccccc3[nH]2)c(O)c1
Show InChI InChI=1S/C21H15N5O3/c27-12-6-8-16(18(28)10-12)24-21(29)11-5-7-13-17(9-11)25-26-19(13)20-22-14-3-1-2-4-15(14)23-20/h1-10,27-28H,(H,22,23)(H,24,29)(H,25,26)
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0.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50075928
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[6-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)nc2)ccc1CN1CCCC1
Show InChI InChI=1S/C32H37N3O3S/c1-37-29-19-23(6-7-25(29)22-35-14-4-5-15-35)18-28-27-10-9-26(36)20-30(27)39-32(28)24-8-11-31(33-21-24)38-17-16-34-12-2-3-13-34/h6-11,19-21,36H,2-5,12-18,22H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50088336
PNG
(9-(3,4-Dichloro-benzylidene)-7-aza-tricyclo[4.3.1....)
Show SMILES COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1\C(CN23)=C\c1ccc(Cl)c(Cl)c1 |TLB:7:8:4.5:11.12,THB:11:10:13:6.7,12:13:4.10.9:6.7,2:4:13:6.7|
Show InChI InChI=1S/C18H19Cl2NO2/c1-23-18(22)17-13-8-12-3-5-16(17)21(12)9-11(13)6-10-2-4-14(19)15(20)7-10/h2,4,6-7,12-13,16-17H,3,5,8-9H2,1H3/b11-6+/t12-,13-,16?,17-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hSERT cells expressing human serotonin transporter


J Med Chem 43: 2064-71 (2000)


BindingDB Entry DOI: 10.7270/Q2GX4C8X
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50156056
PNG
(CHEMBL188143 | [4-(4-Chloro-phenyl)-piperidin-3-yl...)
Show SMILES COC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
Show InChI InChI=1S/C15H20ClNO2S/c1-19-15(18)10-20-9-12-8-17-7-6-14(12)11-2-4-13(16)5-3-11/h2-5,12,14,17H,6-10H2,1H3
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0.560n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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0.580n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity determined for human Progesterone receptor A isoform


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50004169
PNG
((2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-vinyl-8-aza...)
Show SMILES CN1C2CCC1[C@@H](C=C)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,THB:11:9:1:4.3,0:1:6.9.10:4.3|
Show InChI InChI=1S/C16H20ClN/c1-3-14-15(11-4-6-12(17)7-5-11)10-13-8-9-16(14)18(13)2/h3-7,13-16H,1,8-10H2,2H3/t13?,14-,15+,16?/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50032534
PNG
((2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((E)-styryl...)
Show SMILES CN1C2CCC1[C@@H](\C=C\c1ccccc1)[C@H](C2)c1ccc(Cl)cc1 |TLB:7:6:1:4.3,0:1:6.15.16:4.3|
Show InChI InChI=1S/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/b13-7+/t19?,20-,21+,22?/m0/s1
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0.660n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50156052
PNG
(2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmeth...)
Show SMILES CN1CCC(C(CSCC(=O)N2CCCCC2)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H29ClN2OS/c1-22-12-9-19(16-5-7-18(21)8-6-16)17(13-22)14-25-15-20(24)23-10-3-2-4-11-23/h5-8,17,19H,2-4,9-15H2,1H3
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0.680n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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0.680n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity was determined for human glucocorticoid receptor(hGR).


J Med Chem 39: 1778-89 (1996)


Article DOI: 10.1021/jm950747d
BindingDB Entry DOI: 10.7270/Q2416XQ2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50205111
PNG
(3-chloro-4-((7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydr...)
Show SMILES Cc1c(Cl)c(ccc1C#N)-n1c(O)c2[C@H](O)CCn2c1=O |wU:14.15,(22.97,-37.01,;22.21,-35.67,;20.67,-35.65,;19.89,-36.98,;19.91,-34.31,;20.69,-32.99,;22.22,-32.99,;22.99,-34.34,;24.53,-34.34,;26.08,-34.34,;18.37,-34.31,;17.48,-33.06,;17.96,-31.6,;16.01,-33.53,;14.55,-33.04,;14.08,-31.57,;13.63,-34.28,;14.54,-35.53,;16,-35.06,;17.46,-35.55,;17.93,-37.02,)|
Show InChI InChI=1S/C14H12ClN3O3/c1-7-8(6-16)2-3-9(11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human AR


Bioorg Med Chem Lett 17: 1860-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.076
BindingDB Entry DOI: 10.7270/Q2S46RN1
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50118599
PNG
(4-(2-(bis(4-fluorophenyl)methoxy)ethyl)-1-(naphtha...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C31H31F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-14,21,23,31H,15-20,22H2
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0.700n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Affinity at rat dopamine transporter using [125I]-RTI-55 displacement.


J Med Chem 46: 1465-9 (2003)


Article DOI: 10.1021/jm020419v
BindingDB Entry DOI: 10.7270/Q2WQ035D
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50181753
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine ...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(C=C)c1
Show InChI InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
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0.710n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membranes


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118599
PNG
(4-(2-(bis(4-fluorophenyl)methoxy)ethyl)-1-(naphtha...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C31H31F2NO/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24/h1-14,21,23,31H,15-20,22H2
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0.710n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM84905
PNG
(THC-DMH, (-)-11-OH)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@H]3C=C(CO)CC[C@@H]3C(C)(C)Oc2c1 |t:15|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h13-15,19-20,26-27H,6-12,16H2,1-5H3/t19-,20-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 265: 218-26 (1993)


BindingDB Entry DOI: 10.7270/Q2HH6HM0
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50118600
PNG
(2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperid...)
Show SMILES Fc1ccc(cc1)C(OCCC1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C29H30F2N2O/c30-25-9-5-22(6-10-25)29(23-7-11-26(31)12-8-23)34-18-15-21-13-16-33(17-14-21)20-27-19-24-3-1-2-4-28(24)32-27/h1-12,19,21,29,32H,13-18,20H2
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0.730n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards dopamine transporter (DAT) by using [125I]-RTI-55 radioligand


J Med Chem 45: 4371-4 (2002)


BindingDB Entry DOI: 10.7270/Q2RF5TCP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50222919
PNG
(4'-(5-{6-[(cyclopropylmethyl-amino)-methyl]-pyridi...)
Show SMILES Oc1ccc(c(O)c1)-c1ccc(cc1)-c1cc(Nc2ccc(CNCC3CC3)nc2)[nH]n1
Show InChI InChI=1S/C25H25N5O2/c31-21-9-10-22(24(32)11-21)17-3-5-18(6-4-17)23-12-25(30-29-23)28-20-8-7-19(27-15-20)14-26-13-16-1-2-16/h3-12,15-16,26,31-32H,1-2,13-14H2,(H2,28,29,30)
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0.800n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CHK1 expressed in baculovirus/insect cell system


J Med Chem 50: 5253-6 (2007)


Article DOI: 10.1021/jm0704604
BindingDB Entry DOI: 10.7270/Q2K0754D
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50156036
PNG
(2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmeth...)
Show SMILES CC(C)NC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
Show InChI InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)
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0.800n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50273938
PNG
((-)-(S)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propy...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccccc1)[C@H]1CCc2c(O)cccc2C1 |r|
Show InChI InChI=1S/C25H35N3O/c1-2-13-27(23-11-12-24-21(20-23)7-6-10-25(24)29)17-14-26-15-18-28(19-16-26)22-8-4-3-5-9-22/h3-10,23,29H,2,11-20H2,1H3/t23-/m0/s1
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0.830n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells


J Med Chem 55: 5826-40 (2012)


Article DOI: 10.1021/jm300268s
BindingDB Entry DOI: 10.7270/Q2NC629F
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50035738
PNG
((R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2C |TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
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0.830n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.


J Med Chem 38: 3086-93 (1995)


BindingDB Entry DOI: 10.7270/Q2KS6S69
More data for this
Ligand-Target Pair
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