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37 similar compounds to monomer 50092323

Compile data set for download or QSAR
Wt: 1522.7
BDBM50258831
Wt: 1495.6
BDBM50258827
Wt: 1369.4
BDBM50258824
Wt: 1451.6
BDBM50258828
Wt: 1439.5
BDBM50258825
Wt: 1496.6
BDBM50258829
Wt: 1509.6
BDBM50258832
Wt: 1538.6
BDBM50258830
Wt: 418.8
BDBM50066740
Wt: 435.3
BDBM50066743
Wt: 404.8
BDBM50066755
Wt: 552.7
BDBM50066761
Wt: 908.5
BDBM50066765
Wt: 388.4
BDBM50092324
Wt: 340.8
BDBM50092325
Displayed 1 to 15 (of 34 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 35 hits for monomerid = 50258831,50258827,50258824,50258828,50258825,50258829,50258832,50258830,50066740,50066743,50066755,50066761,50066765,50092324,50092325   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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14 -10.7n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3 Bromo 1 domain(BRD3 BD1)


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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15 -10.7n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50066743
PNG
(CHEMBL3403113)
Show SMILES Nc1cnc2sc(c(-c3ccc(Cl)cc3)c2c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H12Cl2N2O2S2/c20-12-3-1-11(2-4-12)17-16-9-14(22)10-23-18(16)26-19(17)27(24,25)15-7-5-13(21)6-8-15/h1-10H,22H2
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19n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor


Bioorg Med Chem Lett 25: 1724-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2 Bromo 1 domain(BRD2 BD1)


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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32 -10.2n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2 Bromo 2 domain(BRD2 BD2)


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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35 -10.2n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Bromo 1 domain(BRD4 BD1)


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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48 -9.98n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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48n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50066740
PNG
(CHEMBL3403116)
Show SMILES Nc1cnc2sc(c(-c3ccccc3F)c2c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H12ClFN2O2S2/c20-11-5-7-13(8-6-11)27(24,25)19-17(14-3-1-2-4-16(14)21)15-9-12(22)10-23-18(15)26-19/h1-10H,22H2
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58n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor


Bioorg Med Chem Lett 25: 1724-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50066755
PNG
(CHEMBL3403088)
Show SMILES Fc1ccncc1-c1c(sc2ncccc12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H10ClFN2O2S2/c19-11-3-5-12(6-4-11)26(23,24)18-16(14-10-21-9-7-15(14)20)13-2-1-8-22-17(13)25-18/h1-10H
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61n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from rat cerebrocortical mGluR5 receptor


Bioorg Med Chem Lett 25: 1724-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by f...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2 Bromo 2 domain(BRD2 BD2)


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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70 -9.75n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2 Bromo 2 domain(BRD2 BD2)


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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1.95E+3 -7.78n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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1.95E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by f...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3 Bromo 2 domain(BRD3 BD2)


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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2.05E+3 -7.76n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2 Bromo 2 domain(BRD2 BD2)


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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2.84E+3 -7.56n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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4.84E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 Bromo 1 domain(BRD4 BD1)


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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4.84E+3 -7.25n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3 Bromo 1 domain(BRD3 BD1)


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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5.03E+3 -7.22n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2 Bromo 1 domain(BRD2 BD1)


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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5.45E+3 -7.18n/an/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent


Assay Description
Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to deter...


US Patent US9675697 (2017)


BindingDB Entry DOI: 10.7270/Q2CC0XV6
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258824
PNG
(CHEMBL467872 | nocathiacin acid)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C58H56N12O18S5/c1-21(71)37-49(76)67-38(22(2)83-7)52-62-31(19-91-52)48(75)68-41-43-44(88-35-12-58(4,81)45(69(5)6)23(3)87-35)57(80)85-13-24-9-8-10-33-36(24)26(14-84-43)42(70(33)82)56(79)86-15-27(59-46(73)29-18-92-54(41)63-29)51-60-28(16-90-51)39-25(50-61-30(17-89-50)47(74)66-37)11-34(72)40(65-39)53-64-32(20-93-53)55(77)78/h8-11,16-21,23,27,35,37,41,43-45,71-72,81-82H,12-15H2,1-7H3,(H,59,73)(H,66,74)(H,67,76)(H,68,75)(H,77,78)/b38-22+/t21-,23+,27+,35+,37+,41+,43+,44+,45-,58+/m1/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258832
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(OC)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C66H72N14O18S5/c1-29(81)45-58(86)76-46(30(2)91-7)61-72-40(28-101-61)57(85)77-49-51-52(98-43-20-66(4,89)53(78(5)6)31(3)97-43)65(88)95-21-32-11-9-12-41-44(32)34(22-94-51)50(80(41)90)64(87)96-23-35(68-55(83)38-27-103-63(49)73-38)60-69-36(24-100-60)47-33(59-70-39(26-99-59)56(84)75-45)19-42(92-8)48(74-47)62-71-37(25-102-62)54(82)67-13-10-14-79-15-17-93-18-16-79/h9,11-12,19,24-29,31,35,43,45,49,51-53,81,89-90H,10,13-18,20-23H2,1-8H3,(H,67,82)(H,68,83)(H,75,84)(H,76,86)(H,77,85)/b46-30+/t29-,31+,35+,43+,45+,49+,51+,52+,53-,66+/m1/s1
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n/an/a 5.07E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258831
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(OC)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCN(C)CC1)[C@@H](C)O
Show InChI InChI=1S/C67H75N15O17S5/c1-30(83)46-59(88)77-47(31(2)93-8)62-73-41(29-102-62)58(87)78-50-52-53(99-44-21-67(4,91)54(79(5)6)32(3)98-44)66(90)96-22-33-12-10-13-42-45(33)35(23-95-52)51(82(42)92)65(89)97-24-36(69-56(85)39-28-104-64(50)74-39)61-70-37(25-101-61)48-34(60-71-40(27-100-60)57(86)76-46)20-43(94-9)49(75-48)63-72-38(26-103-63)55(84)68-14-11-15-81-18-16-80(7)17-19-81/h10,12-13,20,25-30,32,36,44,46,50,52-54,83,91-92H,11,14-19,21-24H2,1-9H3,(H,68,84)(H,69,85)(H,76,86)(H,77,88)(H,78,87)/b47-31+/t30-,32+,36+,44+,46+,50+,52+,53+,54-,67+/m1/s1
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n/an/a 850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50258832
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(OC)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C66H72N14O18S5/c1-29(81)45-58(86)76-46(30(2)91-7)61-72-40(28-101-61)57(85)77-49-51-52(98-43-20-66(4,89)53(78(5)6)31(3)97-43)65(88)95-21-32-11-9-12-41-44(32)34(22-94-51)50(80(41)90)64(87)96-23-35(68-55(83)38-27-103-63(49)73-38)60-69-36(24-100-60)47-33(59-70-39(26-99-59)56(84)75-45)19-42(92-8)48(74-47)62-71-37(25-102-62)54(82)67-13-10-14-79-15-17-93-18-16-79/h9,11-12,19,24-29,31,35,43,45,49,51-53,81,89-90H,10,13-18,20-23H2,1-8H3,(H,67,82)(H,68,83)(H,75,84)(H,76,86)(H,77,85)/b46-30+/t29-,31+,35+,43+,45+,49+,51+,52+,53-,66+/m1/s1
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n/an/a 7.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258828
PNG
((1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dim...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)N1CCN(C)CC1)[C@@H](C)O
Show InChI InChI=1S/C63H66N14O17S5/c1-26(78)42-54(83)72-43(27(2)89-8)57-67-36(24-97-57)53(82)73-46-48-49(94-40-17-63(4,87)50(74(5)6)28(3)93-40)62(86)91-18-29-10-9-11-38-41(29)31(19-90-48)47(77(38)88)61(85)92-20-32(64-51(80)34-23-98-59(46)68-34)56-65-33(21-96-56)44-30(55-66-35(22-95-55)52(81)71-42)16-39(79)45(70-44)58-69-37(25-99-58)60(84)76-14-12-75(7)13-15-76/h9-11,16,21-26,28,32,40,42,46,48-50,78-79,87-88H,12-15,17-20H2,1-8H3,(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b43-27+/t26-,28+,32+,40+,42+,46+,48+,49+,50-,63+/m1/s1
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n/an/a 102n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258829
PNG
(2-(dimethylamino)-N-[2-({2-[(1S,18S,21E,28S,29S,30...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCNC(=O)CN(C)C)[C@@H](C)O
Show InChI InChI=1S/C64H69N15O18S5/c1-26(80)43-56(87)75-44(27(2)92-9)59-71-37(25-100-59)55(86)76-47-49-50(97-41-16-64(4,90)51(78(7)8)28(3)96-41)63(89)94-18-29-11-10-12-38-42(29)31(19-93-49)48(79(38)91)62(88)95-20-32(67-53(84)35-24-102-61(47)72-35)58-68-33(21-99-58)45-30(57-69-36(23-98-57)54(85)74-43)15-39(81)46(73-45)60-70-34(22-101-60)52(83)66-14-13-65-40(82)17-77(5)6/h10-12,15,21-26,28,32,41,43,47,49-51,80-81,90-91H,13-14,16-20H2,1-9H3,(H,65,82)(H,66,83)(H,67,84)(H,74,85)(H,75,87)(H,76,86)/b44-27+/t26-,28+,32+,41+,43+,47+,49+,50+,51-,64+/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092325
PNG
(CHEMBL3581654 | US9675697, RX-27)
Show SMILES COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c21
Show InChI InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
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n/an/a 6.18E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by f...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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n/an/a 134n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50092324
PNG
(CHEMBL3581655 | US9675697, Cpd. No. 1)
Show SMILES COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c21
Show InChI InChI=1S/C22H20N4O3/c1-10-19(12(3)28-25-10)15-8-17-14(9-18(15)27-5)21-16(24-17)6-7-23-22(21)20-11(2)26-29-13(20)4/h6-9,24H,1-5H3
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n/an/a 221n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by f...


J Med Chem 58: 4927-39 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50066765
PNG
(CHEMBL3400495)
Show SMILES CN(C)CCC(CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(C(O)=O)c(C)n(C)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)
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n/an/a 6n/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay


Bioorg Med Chem 23: 1747-57 (2015)


Article DOI: 10.1016/j.bmc.2015.02.060
BindingDB Entry DOI: 10.7270/Q2F191D6
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50066761
PNG
(CHEMBL3400497)
Show SMILES OC(=O)c1nc(sc1CCCCc1ccccc1)-c1ccc2CCC\C(=N/Nc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)/b34-24+
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n/an/a 1.5n/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay


Bioorg Med Chem 23: 1747-57 (2015)


Article DOI: 10.1016/j.bmc.2015.02.060
BindingDB Entry DOI: 10.7270/Q2F191D6
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50066743
PNG
(CHEMBL3403113)
Show SMILES Nc1cnc2sc(c(-c3ccc(Cl)cc3)c2c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H12Cl2N2O2S2/c20-12-3-1-11(2-4-12)17-16-9-14(22)10-23-18(16)26-19(17)27(24,25)15-7-5-13(21)6-8-15/h1-10H,22H2
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n/an/a 77n/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay


Bioorg Med Chem Lett 25: 1724-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.073
BindingDB Entry DOI: 10.7270/Q2JS9S47
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258825
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCN(C)C)[C@@H](C)O
Show InChI InChI=1S/C62H66N14O17S5/c1-25(77)41-54(83)72-42(26(2)88-9)57-68-36(24-96-57)53(82)73-45-47-48(93-39-16-62(4,86)49(75(7)8)27(3)92-39)61(85)90-17-28-11-10-12-37-40(28)30(18-89-47)46(76(37)87)60(84)91-19-31(64-51(80)34-23-98-59(45)69-34)56-65-32(20-95-56)43-29(55-66-35(22-94-55)52(81)71-41)15-38(78)44(70-43)58-67-33(21-97-58)50(79)63-13-14-74(5)6/h10-12,15,20-25,27,31,39,41,45,47-49,77-78,86-87H,13-14,16-19H2,1-9H3,(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b42-26+/t25-,27+,31+,39+,41+,45+,47+,48+,49-,62+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258830
PNG
(CHEMBL508699 | N-[2-({2-[(1S,18S,21E,28S,29S,30S)-...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCNC(=O)CN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C66H71N15O19S5/c1-28(82)45-58(89)77-46(29(2)94-7)61-73-39(27-103-61)57(88)78-49-51-52(100-43-18-66(4,92)53(79(5)6)30(3)99-43)65(91)97-20-31-9-8-10-40-44(31)33(21-96-51)50(81(40)93)64(90)98-22-34(69-55(86)37-26-105-63(49)74-37)60-70-35(23-102-60)47-32(59-71-38(25-101-59)56(87)76-45)17-41(83)48(75-47)62-72-36(24-104-62)54(85)68-12-11-67-42(84)19-80-13-15-95-16-14-80/h8-10,17,23-28,30,34,43,45,49,51-53,82-83,92-93H,11-16,18-22H2,1-7H3,(H,67,84)(H,68,85)(H,69,86)(H,76,87)(H,77,89)(H,78,88)/b46-29+/t28-,30+,34+,43+,45+,49+,51+,52+,53-,66+/m1/s1
PDB

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UniProtKB/SwissProt

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PubMed
n/an/a 250n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258827
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C65H70N14O18S5/c1-28(80)44-57(86)75-45(29(2)91-7)60-71-39(27-100-60)56(85)76-48-50-51(97-42-19-65(4,89)52(77(5)6)30(3)96-42)64(88)94-20-31-10-8-11-40-43(31)33(21-93-50)49(79(40)90)63(87)95-22-34(67-54(83)37-26-102-62(48)72-37)59-68-35(23-99-59)46-32(58-69-38(25-98-58)55(84)74-44)18-41(81)47(73-46)61-70-36(24-101-61)53(82)66-12-9-13-78-14-16-92-17-15-78/h8,10-11,18,23-28,30,34,42,44,48,50-52,80-81,89-90H,9,12-17,19-22H2,1-7H3,(H,66,82)(H,67,83)(H,74,84)(H,75,86)(H,76,85)/b45-29+/t28-,30+,34+,42+,44+,48+,50+,51+,52-,65+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair