Found 5678 hits with Last Name = 'kim' and Initial = 'sh' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50500526
(CHEMBL3747517)Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3cc4ccccn4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C22H23ClN6OS/c1-12-20(23)26-22(27-21(12)24-10-19-13(2)25-14(3)31-19)30-11-15-8-17(15)18-9-16-6-4-5-7-29(16)28-18/h4-7,9,15,17H,8,10-11H2,1-3H3,(H,24,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50500538
(CHEMBL3745790)Show SMILES COc1ccnc(c1)C1CC1COc1nc(Cl)c(C)c(NCc2sc(C)nc2C)n1 Show InChI InChI=1S/C21H24ClN5O2S/c1-11-19(22)26-21(27-20(11)24-9-18-12(2)25-13(3)30-18)29-10-14-7-16(14)17-8-15(28-4)5-6-23-17/h5-6,8,14,16H,7,9-10H2,1-4H3,(H,24,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50500521
(CHEMBL3746277)Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3cc(C)ccn3)nc(Cl)c2C)s1 Show InChI InChI=1S/C21H24ClN5OS/c1-11-5-6-23-17(7-11)16-8-15(16)10-28-21-26-19(22)12(2)20(27-21)24-9-18-13(3)25-14(4)29-18/h5-7,15-16H,8-10H2,1-4H3,(H,24,26,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50500520
(CHEMBL3746993)Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc4ccccc4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C24H24ClN5OS/c1-13-22(25)29-24(30-23(13)26-11-21-14(2)27-15(3)32-21)31-12-17-10-18(17)20-9-8-16-6-4-5-7-19(16)28-20/h4-9,17-18H,10-12H2,1-3H3,(H,26,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144757
(US8952128, 15)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0200 | -61.1 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144761
(US8952128, 20)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCCS(=O)(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0200 | -61.1 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50500519
(CHEMBL3746917)Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc4ncccc4n3)nc(Cl)c2C)s1 Show InChI InChI=1S/C23H23ClN6OS/c1-12-21(24)29-23(30-22(12)26-10-20-13(2)27-14(3)32-20)31-11-15-9-16(15)17-6-7-18-19(28-17)5-4-8-25-18/h4-8,15-16H,9-11H2,1-3H3,(H,26,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM50500535
(CHEMBL3747450)Show SMILES Cc1nc(C)c(CNc2nc(OCC3CC3c3cn(C)cn3)nc(Cl)c2C)s1 Show InChI InChI=1S/C19H23ClN6OS/c1-10-17(20)24-19(25-18(10)21-6-16-11(2)23-12(3)28-16)27-8-13-5-14(13)15-7-26(4)9-22-15/h7,9,13-14H,5-6,8H2,1-4H3,(H,21,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144762
(US8952128, 21)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0200 | -61.1 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102777
(US8541572, 2207)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(c3)-c3cn[nH]c3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18N6O4/c1-33-18-3-2-15-12-29(20(30)19(15)7-18)13-23(21(31)27-22(32)28-23)5-4-14-6-16(9-24-8-14)17-10-25-26-11-17/h2-3,6-11H,12-13H2,1H3,(H,25,26)(H2,27,28,31,32)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0300 | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102624
(US8541572, 303)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(F)c4c(c3)[nH][nH]c4=O)C(=O)c2c1F |r| Show InChI InChI=1S/C22H15F2N5O5/c1-34-14-3-2-11-8-29(19(31)15(11)17(14)24)9-22(20(32)25-21(33)26-22)5-4-10-6-12(23)16-13(7-10)27-28-18(16)30/h2-3,6-7H,8-9H2,1H3,(H2,27,28,30)(H2,25,26,32,33)/t22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0300 | n/a | 383 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM126823
(US8785467, 1-20)Show SMILES Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccccn3)nc(Cl)c2C)s1 |r| Show InChI InChI=1S/C20H22ClN5OS/c1-11-18(21)25-20(26-19(11)23-9-17-12(2)24-13(3)28-17)27-10-14-8-15(14)16-6-4-5-7-22-16/h4-7,14-15H,8-10H2,1-3H3,(H,23,25,26)/t14-,15+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
(Homo sapiens (Human)) | BDBM126823
(US8785467, 1-20)Show SMILES Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccccn3)nc(Cl)c2C)s1 |r| Show InChI InChI=1S/C20H22ClN5OS/c1-11-18(21)25-20(26-19(11)23-9-17-12(2)24-13(3)28-17)27-10-14-8-15(14)16-6-4-5-7-22-16/h4-7,14-15H,8-10H2,1-3H3,(H,23,25,26)/t14-,15+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay |
Bioorg Med Chem Lett 26: 126-32 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.013
BindingDB Entry DOI: 10.7270/Q2NP27FW |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144737
(US8952128, 1)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NCCC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0400 | -59.3 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144770
(US8952128, 28A)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NC[C@@H](Cc1ccc(O)cc1)NCCCN(C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1)C(C)=O |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0400 | -59.3 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144758
(US8952128, 16)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NC[C@H](CCCCNC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0400 | -59.3 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144755
(US8952128, 13)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0400 | -59.3 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144756
(US8952128, 14)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)NCCS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0500 | -58.8 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144766
(US8952128, 25)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NC(=O)CSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
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| PC cid
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UniChem
Similars
| US Patent
| 0.0500 | -58.8 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144752
(US8952128, 11)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCC[S@](=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
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| US Patent
| 0.0500 | -58.8 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102623
(US8541572, 302)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cc(F)c4c(c3)[nH][nH]c4=O)C(=O)c2c1 |r| Show InChI InChI=1S/C22H16FN5O5/c1-33-13-3-2-12-9-28(19(30)14(12)8-13)10-22(20(31)24-21(32)25-22)5-4-11-6-15(23)17-16(7-11)26-27-18(17)29/h2-3,6-8H,9-10H2,1H3,(H2,26,27,29)(H2,24,25,31,32)/t22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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DrugBank
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0521 | n/a | 723 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102666
(US8541572, 973)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1 |r| Show InChI InChI=1S/C30H24N6O5/c1-35-15-21(14-31-35)24-9-10-25(37)26(32-24)19-5-3-18(4-6-19)11-12-30(28(39)33-29(40)34-30)17-36-16-20-7-8-22(41-2)13-23(20)27(36)38/h3-10,13-15,37H,16-17H2,1-2H3,(H2,33,34,39,40)/t30-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0524 | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102663
(US8541572, 970)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3ccncc3)C(=O)c2c1 |r| Show InChI InChI=1S/C31H23N5O5/c1-41-23-7-6-22-17-36(28(38)24(22)16-23)18-31(29(39)34-30(40)35-31)13-10-19-2-4-21(5-3-19)27-26(37)9-8-25(33-27)20-11-14-32-15-12-20/h2-9,11-12,14-16,37H,17-18H2,1H3,(H2,34,35,39,40)/t31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0556 | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102802
(US8541572, 2234)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cncc(c3)-c3cc[nH]n3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18N6O4/c1-33-17-3-2-15-12-29(20(30)18(15)9-17)13-23(21(31)26-22(32)27-23)6-4-14-8-16(11-24-10-14)19-5-7-25-28-19/h2-3,5,7-11H,12-13H2,1H3,(H,25,28)(H2,26,27,31,32)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0600 | n/a | 678 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50332270
((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C#N)C(=O)c2c1 |r| Show InChI InChI=1S/C22H16N4O4/c1-30-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23/h2-6,9-10H,12-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of TACE |
Bioorg Med Chem Lett 20: 7283-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144753
(US8952128, 12 | US8952128, 46)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCC[S@@](=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
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| PC cid
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Similars
| US Patent
| 0.0600 | -58.3 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102680
(US8541572, 987)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1F |r| Show InChI InChI=1S/C30H22F2N6O5/c1-37-13-18(12-33-37)21-6-7-22(39)26(34-21)19-5-3-16(11-20(19)31)9-10-30(28(41)35-29(42)36-30)15-38-14-17-4-8-23(43-2)25(32)24(17)27(38)40/h3-8,11-13,39H,14-15H2,1-2H3,(H2,35,36,41,42)/t30-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0627 | n/a | 75.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102845
(US8541572, 927)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CCCCCC3)C(=O)c2c1 |r| Show InChI InChI=1S/C33H38N6O5/c1-44-27-13-12-25-21-39(30(40)28(25)20-27)22-33(31(41)34-32(42)35-33)15-14-23-8-10-24(11-9-23)29(36-43)38-18-16-37(17-19-38)26-6-4-2-3-5-7-26/h8-13,20,26,29H,2-7,16-19,21-22H2,1H3,(H2,34,35,41,42)/t29?,33-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0630 | n/a | 151 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102664
(US8541572, 971)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1 |r| Show InChI InChI=1S/C31H23N5O5/c1-41-23-9-8-22-17-36(28(38)24(22)15-23)18-31(29(39)34-30(40)35-31)13-12-19-4-6-20(7-5-19)27-26(37)11-10-25(33-27)21-3-2-14-32-16-21/h2-11,14-16,37H,17-18H2,1H3,(H2,34,35,39,40)/t31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0651 | n/a | 80.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50332292
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1 |r| Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of TACE |
Bioorg Med Chem Lett 20: 7283-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0 |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102840
(US8541572, 922)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(CC3)C3CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C29H30N6O5/c1-40-23-9-6-21-17-35(26(36)24(21)16-23)18-29(27(37)30-28(38)31-29)11-10-19-2-4-20(5-3-19)25(32-39)34-14-12-33(13-15-34)22-7-8-22/h2-6,9,16,22,25H,7-8,12-15,17-18H2,1H3,(H2,30,31,37,38)/t25?,29-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0720 | n/a | 92 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM50332292
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1 |r| Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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UniChem
Patents
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| US Patent
| 0.0740 | n/a | 117 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Apelin receptor
(Homo sapiens (Human)) | BDBM50567169
(CHEMBL4873876)Show SMILES CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC |(19.32,-34.97,;20.66,-35.74,;21.99,-34.96,;23.33,-35.72,;24.66,-34.94,;24.64,-33.41,;25.98,-32.63,;25.97,-31.09,;27.32,-33.39,;28.65,-32.62,;28.8,-31.09,;30.31,-30.76,;31.08,-32.09,;32.61,-32.25,;33.24,-33.66,;34.77,-33.81,;35.4,-35.21,;34.5,-36.46,;35.12,-37.87,;32.96,-36.3,;32.34,-34.9,;30.05,-33.24,;27.32,-34.93,;28.65,-35.71,;25.99,-35.7,;26,-37.24,;24.67,-38.01,;23.34,-37.25,;22.01,-38.02,;24.67,-39.55,;26,-40.32,;27.34,-39.55,;27.33,-38,;28.67,-37.23,;30,-38,)| | PDB
Reactome pathway
KEGG
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| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0740 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]Apelin-13 from human APJ receptor stably expressed in human HEK293 cell membrane incubated for 120 mins by TopCount scintillation... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01878
BindingDB Entry DOI: 10.7270/Q20G3PXZ |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102698
(US8541572, 1008)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3OC(=O)C(C)(C)C)C(=O)c2c1 |r| Show InChI InChI=1S/C31H28N4O6/c1-30(2,3)28(38)41-24-6-5-15-32-25(24)20-9-7-19(8-10-20)13-14-31(27(37)33-29(39)34-31)18-35-17-21-11-12-22(40-4)16-23(21)26(35)36/h5-12,15-16H,17-18H2,1-4H3,(H2,33,34,37,39)/t31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0762 | n/a | 342 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102695
(US8541572, 1002)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F |r| Show InChI InChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)/t31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0770 | n/a | 119 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102694
(US8541572, 1001)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F |r| Show InChI InChI=1S/C31H22FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,38H,16-17H2,1H3,(H2,35,36,40,41)/t31-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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UniChem
Similars
| US Patent
| 0.0781 | n/a | 106 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144748
(US8952128, 7)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCCSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
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UniChem
Similars
| US Patent
| 0.0800 | -57.6 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144765
(US8952128, 24)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC(=O)CSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
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UniChem
Similars
| US Patent
| 0.0800 | -57.6 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 5
(Homo sapiens (Human)) | BDBM144757
(US8952128, 15)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](Cc1ccc(O)cc1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | Reactome pathway
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UniChem
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| US Patent
| 0.0800 | -57.6 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144759
(US8952128, 17)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NC[C@H](CCCCNC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1)NC(=O)CS(=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
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| US Patent
| 0.0800 | -57.6 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102696
(US8541572, 1003)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)N3CCC(=O)CC3)C(=O)c2c1F |r| Show InChI InChI=1S/C31H26FN5O6/c1-43-23-8-6-20-16-37(28(40)25(20)26(23)32)17-31(29(41)34-30(42)35-31)13-10-18-2-4-19(5-3-18)27-22(39)7-9-24(33-27)36-14-11-21(38)12-15-36/h2-9,39H,11-12,14-17H2,1H3,(H2,34,35,41,42)/t31-/m1/s1 | PDB
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Reactome pathway
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UniChem
Similars
| US Patent
| 0.0826 | n/a | 124 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102855
(US8541572, 943)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(N=O)N3CCN(C)CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C27H28N6O5/c1-31-11-13-32(14-12-31)23(30-37)19-5-3-18(4-6-19)9-10-27(25(35)28-26(36)29-27)17-33-16-20-7-8-21(38-2)15-22(20)24(33)34/h3-8,15,23H,11-14,16-17H2,1-2H3,(H2,28,29,35,36)/t23?,27-/m1/s1 | PDB
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Reactome pathway
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| PC cid
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UniChem
Similars
| US Patent
| 0.0830 | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 5
(Homo sapiens (Human)) | BDBM144752
(US8952128, 11)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)NCC[S@](=O)C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | Reactome pathway
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Similars
| US Patent
| 0.0900 | -57.3 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM144764
(US8952128, 23)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O)NCCSC[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 |r| | PDB
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UniChem
Similars
| US Patent
| 0.0900 | -57.3 | n/a | n/a | n/a | n/a | n/a | 7.6 | 25 |
Ipsen Pharma S.A.S.
US Patent
| Assay Description
Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors w... |
US Patent US8952128 (2015)
BindingDB Entry DOI: 10.7270/Q2057DNG |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102852
(US8541572, 936)Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C32H32N6O5/c1-3-36-14-16-37(17-15-36)27-11-10-26(39)28(33-27)22-6-4-21(5-7-22)12-13-32(30(41)34-31(42)35-32)20-38-19-23-8-9-24(43-2)18-25(23)29(38)40/h4-11,18,39H,3,14-17,19-20H2,1-2H3,(H2,34,35,41,42)/t32-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| 0.0930 | n/a | 72.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102843
(US8541572, 925)Show SMILES CCCCN1CCN(CC1)C(=NO)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:11.12| Show InChI InChI=1S/C30H34N6O5/c1-3-4-13-34-14-16-35(17-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)20-36-19-23-9-10-24(41-2)18-25(23)27(36)37/h5-10,18,40H,3-4,13-17,19-20H2,1-2H3,(H2,31,32,38,39)/t30-/m1/s1 | PDB
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Reactome pathway
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| PC cid
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UniChem
Similars
| US Patent
| 0.0930 | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102679
(US8541572, 986)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)-c3cnn(C)c3)C(=O)c2c1F |r| Show InChI InChI=1S/C30H23FN6O5/c1-36-14-20(13-32-36)21-8-9-22(38)26(33-21)18-5-3-17(4-6-18)11-12-30(28(40)34-29(41)35-30)16-37-15-19-7-10-23(42-2)25(31)24(19)27(37)39/h3-10,13-14,38H,15-16H2,1-2H3,(H2,34,35,40,41)/t30-/m1/s1 | PDB
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Reactome pathway
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| PC cid
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UniChem
Similars
| US Patent
| 0.0973 | n/a | 87 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102669
(CHEMBL1288726 | US8541572, 976)Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r| Show InChI InChI=1S/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/m1/s1 | PDB
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UniChem
Similars
| US Patent
| 0.0988 | n/a | 39.8 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor
(Homo sapiens (Human)) | BDBM102863
(US8541572, 2257)Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3C)C3(C)NC(=O)NC3=O)C(=O)c2c1 |r| Show InChI InChI=1S/C26H23N5O6/c1-14-10-17(25(2)21(33)27-23(35)29-25)6-4-15(14)8-9-26(22(34)28-24(36)30-26)13-31-12-16-5-7-18(37-3)11-19(16)20(31)32/h4-7,10-11H,12-13H2,1-3H3,(H2,27,29,33,35)(H2,28,30,34,36)/t25?,26-/m1/s1 | PDB
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UniChem
Similars
| US Patent
| 0.100 | n/a | 490 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
Inhibition assay using TNF-alpha. |
US Patent US8541572 (2013)
BindingDB Entry DOI: 10.7270/Q2QC024J |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50325003
((R)-5-(4-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)p...)Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3c[nH]c(=O)c(Cl)c3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H16ClFN4O4/c24-18-7-14(9-26-19(18)30)12-1-4-15(5-2-12)23(21(32)27-22(33)28-23)11-29-10-13-3-6-16(25)8-17(13)20(29)31/h1-9H,10-11H2,(H,26,30)(H2,27,28,32,33)/t23-/m0/s1 | PDB
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UniChem
Patents
Similars
| Article
PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage |
Bioorg Med Chem Lett 20: 5286-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K |
More data for this
Ligand-Target Pair | |
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