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Compile Data Set for Download or QSAR

Found 4820 hits with Last Name = 'ae' and Initial = 'n'   
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
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50347563
PNG
(CHEMBL1801740)
Show SMILES CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(ccc12)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C29H31N7/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-29(27)36(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)28-32-34-35-33-28/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,32,33,34,35)/t25-/m0/s1
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0.690n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human Angiotensin receptor 1


J Med Chem 54: 4219-33 (2011)


Article DOI: 10.1021/jm200409s
BindingDB Entry DOI: 10.7270/Q2SB463J
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213387
PNG
(CHEMBL393965 | ethyl 4-(1-(4-(methoxycarbonyl)benz...)
Show SMILES CCOC(=O)N1CCC(CC1)(c1nccn1Cc1ccc(cc1)C(=O)OC)c1ccccc1
Show InChI InChI=1S/C26H29N3O4/c1-3-33-25(31)28-16-13-26(14-17-28,22-7-5-4-6-8-22)24-27-15-18-29(24)19-20-9-11-21(12-10-20)23(30)32-2/h4-12,15,18H,3,13-14,16-17,19H2,1-2H3
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0.740n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50298360
PNG
((R)-1-(7-ethyl-1H-furo[2,3-g]indazol-1-yl)propan-2...)
Show SMILES CCc1cc2c(ccc3cnn(C[C@@H](C)N)c23)o1
Show InChI InChI=1S/C14H17N3O/c1-3-11-6-12-13(18-11)5-4-10-7-16-17(14(10)12)8-9(2)15/h4-7,9H,3,8,15H2,1-2H3/t9-/m1/s1
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0.890n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor


Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213393
PNG
(CHEMBL232548 | methyl 4-((2-(1-benzoyl-4-phenylpip...)
Show SMILES COC(=O)c1ccc(Cn2ccnc2C2(CCN(CC2)C(=O)c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C30H29N3O3/c1-36-28(35)25-14-12-23(13-15-25)22-33-21-18-31-29(33)30(26-10-6-3-7-11-26)16-19-32(20-17-30)27(34)24-8-4-2-5-9-24/h2-15,18,21H,16-17,19-20,22H2,1H3
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0.930n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50123790
PNG
(3-{[4-Aminomethyl-2-(1-carboxy-ethyl)-phenylcarbam...)
Show SMILES C[C@@H](C(O)=O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(O)=O)c1c23
Show InChI InChI=1S/C24H24ClN3O5/c1-11(23(30)31)16-6-12(10-26)2-5-17(16)27-19(29)8-14-4-3-13-7-15(25)9-18-20(13)21(14)22(28-18)24(32)33/h2,5-7,9,11,14,28H,3-4,8,10,26H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t11-,14+/m1/s1
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1n/an/an/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of [3H]- DCKA (5,7-dichlorokynurenic acid) in...


J Med Chem 46: 691-701 (2003)


Article DOI: 10.1021/jm020239l
BindingDB Entry DOI: 10.7270/Q2G44PP3
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50257963
PNG
(2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine |...)
Show SMILES Clc1cccc(COc2cncc(n2)N2CCNCC2)c1
Show InChI InChI=1S/C15H17ClN4O/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20/h1-3,8-10,17H,4-7,11H2
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1n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor


Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50298361
PNG
((R)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@@H](N)Cn1ccc2cc(F)c(Cl)cc12
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m1/s1
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1n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor


Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213403
PNG
(CHEMBL391852 | ethyl 4-phenyl-4-(1-(1-phenylethyl)...)
Show SMILES CCOC(=O)N1CCC(CC1)(c1nccn1C(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H29N3O2/c1-3-30-24(29)27-17-14-25(15-18-27,22-12-8-5-9-13-22)23-26-16-19-28(23)20(2)21-10-6-4-7-11-21/h4-13,16,19-20H,3,14-15,17-18H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284800
PNG
(((5R,6S)-9-Bromo-6-ethyl-2,3-dioxo-2,3,6,7-tetrahy...)
Show SMILES CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(O)=O)c23
Show InChI InChI=1S/C15H15BrN2O4/c1-2-7-3-8-4-9(16)5-10-13(8)18(11(7)6-12(19)20)15(22)14(21)17-10/h4-5,7,11H,2-3,6H2,1H3,(H,17,21)(H,19,20)/t7-,11+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213380
PNG
(CHEMBL400436 | isopropyl 4-(1-benzyl-1H-imidazol-2...)
Show SMILES CC(C)OC(=O)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H29N3O2/c1-20(2)30-24(29)27-16-13-25(14-17-27,22-11-7-4-8-12-22)23-26-15-18-28(23)19-21-9-5-3-6-10-21/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3
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1.80n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50257011
PNG
((S)-7-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-5-(...)
Show SMILES Oc1cccc(OCC2CC2)c1-c1cc([C@@H]2CCCNC2)c2COC(=O)Nc2n1
Show InChI InChI=1S/C22H25N3O4/c26-18-4-1-5-19(28-11-13-6-7-13)20(18)17-9-15(14-3-2-8-23-10-14)16-12-29-22(27)25-21(16)24-17/h1,4-5,9,13-14,23,26H,2-3,6-8,10-12H2,(H,24,25,27)/t14-/m1/s1
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2n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta (unknown origin) by TR-FRET assay


Bioorg Med Chem 17: 2759-66 (2009)


Article DOI: 10.1016/j.bmc.2009.02.041
BindingDB Entry DOI: 10.7270/Q2MW2H1K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213374
PNG
(CHEMBL437397 | phenyl(4-phenyl-4-(1-(1-phenylethyl...)
Show SMILES CC(c1ccccc1)n1ccnc1C1(CCN(CC1)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H29N3O/c1-23(24-11-5-2-6-12-24)32-22-19-30-28(32)29(26-15-9-4-10-16-26)17-20-31(21-18-29)27(33)25-13-7-3-8-14-25/h2-16,19,22-23H,17-18,20-21H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213404
PNG
((4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1...)
Show SMILES O=C(N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H27N3O/c32-26(24-12-6-2-7-13-24)30-19-16-28(17-20-30,25-14-8-3-9-15-25)27-29-18-21-31(27)22-23-10-4-1-5-11-23/h1-15,18,21H,16-17,19-20,22H2
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2.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50298362
PNG
((R)-3-methyl-1-(4-(trifluoromethyl)-2,3-dihydroben...)
Show SMILES C[C@@H]1CN(CCN1)c1ccc(c2ccoc12)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2O/c1-9-8-19(6-5-18-9)12-3-2-11(14(15,16)17)10-4-7-20-13(10)12/h2-4,7,9,18H,5-6,8H2,1H3/t9-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor


Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50112797
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccc(OC)c(OC)c2)CC1
Show InChI InChI=1S/C27H35N3O4/c1-4-33-25-11-6-5-10-24(25)30-17-15-29(16-18-30)14-8-7-9-22-20-23(28-34-22)21-12-13-26(31-2)27(19-21)32-3/h5-6,10-13,19-20H,4,7-9,14-18H2,1-3H3
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2.60n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00179-8
BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50038046
PNG
(2-((S)-9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-...)
Show SMILES Brc1cc2CC[C@@H](CC(=O)Nc3ccccc3)n3c2c(c1)[nH]c(=O)c3=O
Show InChI InChI=1S/C19H16BrN3O3/c20-12-8-11-6-7-14(10-16(24)21-13-4-2-1-3-5-13)23-17(11)15(9-12)22-18(25)19(23)26/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H,22,25)/t14-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50159089
PNG
(CHEMBL180523 | N,N-Dibutyl-2-[6,8-dichloro-2-(4-ch...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl3N3O/c1-3-5-11-28(12-6-4-2)21(30)14-20-22(16-7-9-17(24)10-8-16)27-23-19(26)13-18(25)15-29(20)23/h7-10,13,15H,3-6,11-12,14H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213372
PNG
(CHEMBL399205 | propyl 4-(1-benzyl-1H-imidazol-2-yl...)
Show SMILES CCCOC(=O)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H29N3O2/c1-2-19-30-24(29)27-16-13-25(14-17-27,22-11-7-4-8-12-22)23-26-15-18-28(23)20-21-9-5-3-6-10-21/h3-12,15,18H,2,13-14,16-17,19-20H2,1H3
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2.90n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284808
PNG
(2-((5R,6S)-9-Bromo-6-methyl-2,3-dioxo-2,3,6,7-tetr...)
Show SMILES C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(=O)Nc1ccccc1)c23
Show InChI InChI=1S/C20H18BrN3O3/c1-11-7-12-8-13(21)9-15-18(12)24(20(27)19(26)23-15)16(11)10-17(25)22-14-5-3-2-4-6-14/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,16+/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284801
PNG
(((5R,6S)-9-Bromo-6-methyl-2,3-dioxo-2,3,6,7-tetrah...)
Show SMILES C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(O)=O)c23
Show InChI InChI=1S/C14H13BrN2O4/c1-6-2-7-3-8(15)4-9-12(7)17(10(6)5-11(18)19)14(21)13(20)16-9/h3-4,6,10H,2,5H2,1H3,(H,16,20)(H,18,19)/t6-,10+/m0/s1
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3.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50091831
PNG
((R)-8,9-Dichloro-2,3,4,4a-tetrahydro-1H,6H-pyrazin...)
Show SMILES Clc1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl
Show InChI InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)/t10-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor


Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50045877
PNG
(2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylac...)
Show SMILES CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213376
PNG
(2-methoxy-1-(4-phenyl-4-(1-(1-phenylethyl)-1H-imid...)
Show SMILES COCC(=O)N1CCC(CC1)(c1nccn1C(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H29N3O2/c1-20(21-9-5-3-6-10-21)28-18-15-26-24(28)25(22-11-7-4-8-12-22)13-16-27(17-14-25)23(29)19-30-2/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3
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3.70n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213406
PNG
(CHEMBL232740 | ethyl 4-(1-benzyl-1H-imidazol-2-yl)...)
Show SMILES CCOC(=O)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N3O2/c1-2-29-23(28)26-16-13-24(14-17-26,21-11-7-4-8-12-21)22-25-15-18-27(22)19-20-9-5-3-6-10-20/h3-12,15,18H,2,13-14,16-17,19H2,1H3
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3.70n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284805
PNG
(2-((5R,6S)-9-Bromo-6-ethyl-2,3-dioxo-2,3,6,7-tetra...)
Show SMILES CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(=O)Nc1ccccc1)c23
Show InChI InChI=1S/C21H20BrN3O3/c1-2-12-8-13-9-14(22)10-16-19(13)25(21(28)20(27)24-16)17(12)11-18(26)23-15-6-4-3-5-7-15/h3-7,9-10,12,17H,2,8,11H2,1H3,(H,23,26)(H,24,27)/t12-,17+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50112787
PNG
(1-(2-Ethoxy-phenyl)-4-[4-(3-thiophen-2-yl-isoxazol...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2cccs2)CC1
Show InChI InChI=1S/C23H29N3O2S/c1-2-27-22-10-4-3-9-21(22)26-15-13-25(14-16-26)12-6-5-8-19-18-20(24-28-19)23-11-7-17-29-23/h3-4,7,9-11,17-18H,2,5-6,8,12-16H2,1H3
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3.90n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00179-8
BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50179073
PNG
((4R,9aR)-6-Cyclopropylmethoxymethyl-4-methyl-1,2,3...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N12
Show InChI InChI=1S/C16H23N3O/c1-11-7-17-8-15-6-13-4-5-14(18-16(13)19(11)15)10-20-9-12-2-3-12/h4-5,11-12,15,17H,2-3,6-10H2,1H3/t11-,15-/m1/s1
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4n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor


Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213400
PNG
(CHEMBL391623 | ethyl 4-(1-(4-hydroxybenzyl)-1H-imi...)
Show SMILES CCOC(=O)N1CCC(CC1)(c1nccn1Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C24H27N3O3/c1-2-30-23(29)26-15-12-24(13-16-26,20-6-4-3-5-7-20)22-25-14-17-27(22)18-19-8-10-21(28)11-9-19/h3-11,14,17,28H,2,12-13,15-16,18H2,1H3
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4.60n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50112806
PNG
(1-(2-Methoxy-phenyl)-4-[4-(3-thiophen-2-yl-isoxazo...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc(no2)-c2cccs2)CC1
Show InChI InChI=1S/C22H27N3O2S/c1-26-21-9-3-2-8-20(21)25-14-12-24(13-15-25)11-5-4-7-18-17-19(23-27-18)22-10-6-16-28-22/h2-3,6,8-10,16-17H,4-5,7,11-15H2,1H3
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4.70n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00179-8
BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50384714
PNG
(CHEMBL2037200)
Show SMILES CN1CCCN(CC1)C(=O)c1cccc(c1)-c1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)o1
Show InChI InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate


ACS Med Chem Lett 3: 135-139 (2012)


Article DOI: 10.1021/ml200259q
BindingDB Entry DOI: 10.7270/Q2X92CBW
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50112792
PNG
(1-{4-[3-(3,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(cc1OC)-c1cc(CCCCN2CCN(CC2)c2ccccc2OC)on1
Show InChI InChI=1S/C26H33N3O4/c1-30-24-10-5-4-9-23(24)29-16-14-28(15-17-29)13-7-6-8-21-19-22(27-33-21)20-11-12-25(31-2)26(18-20)32-3/h4-5,9-12,18-19H,6-8,13-17H2,1-3H3
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5.20n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00179-8
BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50298359
PNG
((8aR,12aS)-2-(2,6-difluorophenyl)-6,7,8a,9,10,11,1...)
Show SMILES Fc1cccc(F)c1-c1cc2[C@H]3CNCC[C@H]3N3CCCSc(c1)c23
Show InChI InChI=1S/C20H20F2N2S/c21-15-3-1-4-16(22)19(15)12-9-13-14-11-23-6-5-17(14)24-7-2-8-25-18(10-12)20(13)24/h1,3-4,9-10,14,17,23H,2,5-8,11H2/t14-,17-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor


Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213397
PNG
(CHEMBL231783 | ethyl 4-(1-(3-fluorobenzyl)-1H-imid...)
Show SMILES CCOC(=O)N1CCC(CC1)(c1nccn1Cc1cccc(F)c1)c1ccccc1
Show InChI InChI=1S/C24H26FN3O2/c1-2-30-23(29)27-14-11-24(12-15-27,20-8-4-3-5-9-20)22-26-13-16-28(22)18-19-7-6-10-21(25)17-19/h3-10,13,16-17H,2,11-12,14-15,18H2,1H3
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5.90n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213381
PNG
(CHEMBL232137 | methyl 4-((2-(1-(2-methoxyacetyl)-4...)
Show SMILES COCC(=O)N1CCC(CC1)(c1nccn1Cc1ccc(cc1)C(=O)OC)c1ccccc1
Show InChI InChI=1S/C26H29N3O4/c1-32-19-23(30)28-15-12-26(13-16-28,22-6-4-3-5-7-22)25-27-14-17-29(25)18-20-8-10-21(11-9-20)24(31)33-2/h3-11,14,17H,12-13,15-16,18-19H2,1-2H3
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5.90n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50130099
PNG
(4-{(R)-4-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-b...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)CC[C@@H](N(Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C27H34N4O10S/c1-3-39-27(34)30-14-12-29(13-15-30)25(32)11-9-22(26(33)28-35)31(17-19-4-10-23-24(16-19)41-18-40-23)42(36,37)21-7-5-20(38-2)6-8-21/h4-8,10,16,22,35H,3,9,11-15,17-18H2,1-2H3,(H,28,33)/t22-/m1/s1
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6n/an/an/an/an/an/an/an/a



CombiChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP-8


Bioorg Med Chem Lett 13: 2381-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00402-5
BindingDB Entry DOI: 10.7270/Q26H4GS8
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50112813
PNG
(1-(2-Methoxy-phenyl)-4-{4-[3-(3-nitro-phenyl)-isox...)
Show SMILES COc1ccccc1N1CCN(CCCCc2cc([n-][o+]2)-c2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C24H28N4O4/c1-31-24-11-3-2-10-23(24)27-15-13-26(14-16-27)12-5-4-9-21-18-22(25-32-21)19-7-6-8-20(17-19)28(29)30/h2-3,6-8,10-11,17-18H,4-5,9,12-16H2,1H3
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6n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00179-8
BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50112785
PNG
(1-{4-[3-(2,4-Dimethoxy-phenyl)-isoxazol-5-yl]-buty...)
Show SMILES COc1ccc(-c2cc(CCCCN3CCN(CC3)c3ccccc3OC)on2)c(OC)c1
Show InChI InChI=1S/C26H33N3O4/c1-30-20-11-12-22(26(19-20)32-3)23-18-21(33-27-23)8-6-7-13-28-14-16-29(17-15-28)24-9-4-5-10-25(24)31-2/h4-5,9-12,18-19H,6-8,13-17H2,1-3H3
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6.5n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00179-8
BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens)
BDBM50129204
PNG
(CHEMBL65208 | N-{2-[Benzo[1,3]dioxol-5-ylmethyl-((...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NC[C@@H](N(Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO
Show InChI InChI=1S/C27H27N3O10S/c1-37-20-8-10-21(11-9-20)41(35,36)30(15-17-3-12-23-24(13-17)40-16-39-23)22(26(32)29-34)14-28-25(31)18-4-6-19(7-5-18)27(33)38-2/h3-13,22,34H,14-16H2,1-2H3,(H,28,31)(H,29,32)/t22-/m1/s1
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7n/an/an/an/an/an/an/an/a



CombiChem Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT-1080 cells using synthetic peptide as substrate


Bioorg Med Chem Lett 13: 2101-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00404-9
BindingDB Entry DOI: 10.7270/Q2TD9WQS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213378
PNG
(CHEMBL233143 | cyclohexyl 4-(1-benzyl-1H-imidazol-...)
Show SMILES O=C(OC1CCCCC1)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H33N3O2/c32-27(33-25-14-8-3-9-15-25)30-19-16-28(17-20-30,24-12-6-2-7-13-24)26-29-18-21-31(26)22-23-10-4-1-5-11-23/h1-2,4-7,10-13,18,21,25H,3,8-9,14-17,19-20,22H2
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7.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284804
PNG
(2-((5S,7R)-9-Bromo-7-methyl-2,3-dioxo-2,3,6,7-tetr...)
Show SMILES C[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c3c1cc(Br)cc3[nH]c(=O)c2=O
Show InChI InChI=1S/C20H18BrN3O3/c1-11-7-14(10-17(25)22-13-5-3-2-4-6-13)24-18-15(11)8-12(21)9-16(18)23-19(26)20(24)27/h2-6,8-9,11,14H,7,10H2,1H3,(H,22,25)(H,23,26)/t11-,14+/m1/s1
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7.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213386
PNG
(1-(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin...)
Show SMILES COCC(=O)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N3O2/c1-29-19-22(28)26-15-12-24(13-16-26,21-10-6-3-7-11-21)23-25-14-17-27(23)18-20-8-4-2-5-9-20/h2-11,14,17H,12-13,15-16,18-19H2,1H3
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7.40n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens)
BDBM50129206
PNG
(CHEMBL292073 | N-{2-[Benzo[1,3]dioxol-5-ylmethyl-(...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CNC(=O)c1ccccc1-n1cccc1)C(=O)NO
Show InChI InChI=1S/C29H28N4O8S/c1-39-21-9-11-22(12-10-21)42(37,38)33(18-20-8-13-26-27(16-20)41-19-40-26)25(29(35)31-36)17-30-28(34)23-6-2-3-7-24(23)32-14-4-5-15-32/h2-16,25,36H,17-19H2,1H3,(H,30,34)(H,31,35)/t25-/m1/s1
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8n/an/an/an/an/an/an/an/a



CombiChem Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT-1080 cells using synthetic peptide as substrate


Bioorg Med Chem Lett 13: 2101-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00404-9
BindingDB Entry DOI: 10.7270/Q2TD9WQS
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50284807
PNG
(((5R,6R)-9-Bromo-6-isopropyl-2,3-dioxo-2,3,6,7-tet...)
Show SMILES CC(C)[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n([C@@H]1CC(O)=O)c23
Show InChI InChI=1S/C16H17BrN2O4/c1-7(2)10-4-8-3-9(17)5-11-14(8)19(12(10)6-13(20)21)16(23)15(22)18-11/h3,5,7,10,12H,4,6H2,1-2H3,(H,18,22)(H,20,21)/t10-,12-/m1/s1
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8.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor


Bioorg Med Chem Lett 5: 1527-1532 (1995)


Article DOI: 10.1016/0960-894X(95)00243-M
BindingDB Entry DOI: 10.7270/Q2K35TKC
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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8.90n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50130108
PNG
((R)-5-(4-Acetyl-piperazin-1-yl)-2-[benzo[1,3]dioxo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCC(=O)N1CCN(CC1)C(C)=O)C(=O)NO
Show InChI InChI=1S/C26H32N4O9S/c1-18(31)28-11-13-29(14-12-28)25(32)10-8-22(26(33)27-34)30(16-19-3-9-23-24(15-19)39-17-38-23)40(35,36)21-6-4-20(37-2)5-7-21/h3-7,9,15,22,34H,8,10-14,16-17H2,1-2H3,(H,27,33)/t22-/m1/s1
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9n/an/an/an/an/an/an/an/a



CombiChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP-8


Bioorg Med Chem Lett 13: 2381-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00402-5
BindingDB Entry DOI: 10.7270/Q26H4GS8
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50112795
PNG
(1-(2-Ethoxy-phenyl)-4-[4-(3-phenyl-isoxazol-5-yl)-...)
Show SMILES CCOc1ccccc1N1CCN(CCCCc2cc(no2)-c2ccccc2)CC1
Show InChI InChI=1S/C25H31N3O2/c1-2-29-25-14-7-6-13-24(25)28-18-16-27(17-19-28)15-9-8-12-22-20-23(26-30-22)21-10-4-3-5-11-21/h3-7,10-11,13-14,20H,2,8-9,12,15-19H2,1H3
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9n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells


Bioorg Med Chem Lett 12: 1327-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00179-8
BindingDB Entry DOI: 10.7270/Q2C53MC8
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213390
PNG
(CHEMBL392266 | tert-butyl 4-(1-benzyl-1H-imidazol-...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H31N3O2/c1-25(2,3)31-24(30)28-17-14-26(15-18-28,22-12-8-5-9-13-22)23-27-16-19-29(23)20-21-10-6-4-7-11-21/h4-13,16,19H,14-15,17-18,20H2,1-3H3
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9.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50213398
PNG
(CHEMBL232937 | butyl 4-(1-benzyl-1H-imidazol-2-yl)...)
Show SMILES CCCCOC(=O)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H31N3O2/c1-2-3-20-31-25(30)28-17-14-26(15-18-28,23-12-8-5-9-13-23)24-27-16-19-29(24)21-22-10-6-4-7-11-22/h4-13,16,19H,2-3,14-15,17-18,20-21H2,1H3
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9.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned human delta opioid receptor


Bioorg Med Chem Lett 17: 3860-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.012
BindingDB Entry DOI: 10.7270/Q2TT4QMM
More data for this
Ligand-Target Pair
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