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Compile Data Set for Download or QSAR

Found 239 hits with Last Name = 'zischinsky' and Initial = 'g'   
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
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309002
PNG
(CHEMBL609157 | N-((5'-chloro-3,3'-difluoro-2'-(2-m...)
Show SMILES CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C23H21ClF2N8O4/c1-4-34(30-22(35)18-10-19(37-3)31-38-18)23(36)27-11-13-6-5-12(7-16(13)25)15-8-14(24)9-17(26)20(15)21-28-32-33(2)29-21/h5-10H,4,11H2,1-3H3,(H,27,36)(H,30,35)
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n/an/a 0.130n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309004
PNG
((R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetr...)
Show SMILES CCN(NC(=O)c1cc(OC)no1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C23H22ClF2N9O4/c1-5-35(31-22(36)17-9-18(38-4)32-39-17)23(37)28-11(2)20-16(26)6-12(10-27-20)14-7-13(24)8-15(25)19(14)21-29-33-34(3)30-21/h6-11H,5H2,1-4H3,(H,28,37)(H,31,36)/t11-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309621
PNG
(3-((5'-chloro-3,3'-difluoro-2'-(2-methyl-2H-tetraz...)
Show SMILES Cn1nnc(n1)-c1c(F)cc(Cl)cc1-c1cnc(CNC(=O)N(O)C2CCC(F)(F)CC2)c(F)c1
Show InChI InChI=1S/C21H20ClF4N7O2/c1-32-30-19(29-31-32)18-14(7-12(22)8-16(18)24)11-6-15(23)17(27-9-11)10-28-20(34)33(35)13-2-4-21(25,26)5-3-13/h6-9,13,35H,2-5,10H2,1H3,(H,28,34)
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n/an/a 0.190n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1233-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.121
BindingDB Entry DOI: 10.7270/Q2RJ4JM5
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309003
PNG
(CHEMBL599153 | N-((5-(5-chloro-3-fluoro-2-(2-methy...)
Show SMILES CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C22H20ClF2N9O4/c1-4-34(30-21(35)17-8-18(37-3)31-38-17)22(36)27-10-16-14(24)5-11(9-26-16)13-6-12(23)7-15(25)19(13)20-28-32-33(2)29-20/h5-9H,4,10H2,1-3H3,(H,27,36)(H,30,35)
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n/an/a 0.200n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309001
PNG
(CHEMBL589820 | N-((5-(5-chloro-3-fluoro-2-(5-methy...)
Show SMILES CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C23H20ClF2N7O5/c1-4-33(30-22(34)18-8-19(36-3)31-38-18)23(35)28-10-17-15(25)5-12(9-27-17)14-6-13(24)7-16(26)20(14)21-29-11(2)37-32-21/h5-9H,4,10H2,1-3H3,(H,28,35)(H,30,34)
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n/an/a 0.260n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309008
PNG
((R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetr...)
Show SMILES CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C20H18ClF5N8O2/c1-4-34(31-18(35)20(24,25)26)19(36)28-9(2)16-14(23)5-10(8-27-16)12-6-11(21)7-13(22)15(12)17-29-32-33(3)30-17/h5-9H,4H2,1-3H3,(H,28,36)(H,31,35)/t9-/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309015
PNG
(CHEMBL597747 | N-(5-chloro-2-((5'-chloro-3,3'-difl...)
Show SMILES CC(=O)Nn1c(Cl)cnc1NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C21H16Cl2F2N6O2/c1-10(32)29-31-18(23)9-27-21(31)26-8-13-4-3-12(5-16(13)24)15-6-14(22)7-17(25)19(15)20-28-11(2)33-30-20/h3-7,9H,8H2,1-2H3,(H,26,27)(H,29,32)
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n/an/a 0.300n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1beta assessed as inhibition of DAKD-induced calcium mobilizatio...

Bioorg Med Chem Lett 20: 1229-32 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.120
BindingDB Entry DOI: 10.7270/Q2416X5W
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309000
PNG
(CHEMBL589819 | N-((5'-chloro-3,3'-difluoro-2'-(5-m...)
Show SMILES CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C24H21ClF2N6O5/c1-4-33(30-23(34)19-10-20(36-3)31-38-19)24(35)28-11-14-6-5-13(7-17(14)26)16-8-15(25)9-18(27)21(16)22-29-12(2)37-32-22/h5-10H,4,11H2,1-3H3,(H,28,35)(H,30,34)
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n/an/a 0.430n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309006
PNG
((R)-N-(1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2,4-o...)
Show SMILES CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C21H18ClF5N6O3/c1-4-33(31-19(34)21(25,26)27)20(35)29-9(2)17-15(24)5-11(8-28-17)13-6-12(22)7-14(23)16(13)18-30-10(3)36-32-18/h5-9H,4H2,1-3H3,(H,29,35)(H,31,34)/t9-/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309622
PNG
(3-((5'-chloro-3,3'-difluoro-2'-(2-methyl-2H-tetraz...)
Show SMILES Cn1nnc(n1)-c1c(F)cc(Cl)cc1-c1cnc(CNC(=O)N(O)C(CF)CF)c(F)c1
Show InChI InChI=1S/C18H16ClF4N7O2/c1-29-27-17(26-28-29)16-12(3-10(19)4-14(16)23)9-2-13(22)15(24-7-9)8-25-18(31)30(32)11(5-20)6-21/h2-4,7,11,32H,5-6,8H2,1H3,(H,25,31)
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n/an/a 0.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1233-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.121
BindingDB Entry DOI: 10.7270/Q2RJ4JM5
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217428
PNG
(2S,3R,5S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoyla...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C34H41N5O8/c1-21-12-22(2)31(23(3)13-21)32(41)38-28(33(42)43)17-37-30(40)20-46-27-14-25(16-36-29-15-26(45-4)10-11-35-29)39(18-27)34(44)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28H,14,16-20H2,1-4H3,(H,35,36)(H,37,40)(H,38,41)(H,42,43)/t25-,27+,28-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217426
PNG
(2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(O)=O)c1
Show InChI InChI=1S/C30H47N5O7/c1-29(2,3)15-26(37)35-18-22(13-20(35)16-32-24-14-21(41-5)9-12-31-24)42-19-25(36)33-17-23(27(38)39)34-28(40)30(4)10-7-6-8-11-30/h9,12,14,20,22-23H,6-8,10-11,13,15-19H2,1-5H3,(H,31,32)(H,33,36)(H,34,40)(H,38,39)/t20-,22+,23-/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217419
PNG
(2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309011
PNG
(CHEMBL598349 | N-(4-((5'-chloro-3,3'-difluoro-2'-(...)
Show SMILES COc1cc(on1)C(=O)Nc1nsnc1NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C23H16ClF2N7O4S/c1-10-28-20(31-36-10)19-14(6-13(24)7-16(19)26)11-3-4-12(15(25)5-11)9-27-21-22(33-38-32-21)29-23(34)17-8-18(35-2)30-37-17/h3-8H,9H2,1-2H3,(H,27,32)(H,29,33,34)
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n/an/a 0.600n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1beta assessed as inhibition of DAKD-induced calcium mobilizatio...

Bioorg Med Chem Lett 20: 1229-32 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.120
BindingDB Entry DOI: 10.7270/Q2416X5W
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309007
PNG
((R)-N-(1-(5-(3,5-dichloro-2-(2-methyl-2H-tetrazol-...)
Show SMILES CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C20H18Cl2F4N8O2/c1-4-34(31-18(35)20(24,25)26)19(36)28-9(2)16-14(23)5-10(8-27-16)12-6-11(21)7-13(22)15(12)17-29-32-33(3)30-17/h5-9H,4H2,1-3H3,(H,28,36)(H,31,35)/t9-/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309021
PNG
(CHEMBL591676 | N-(2-((5'-chloro-3,3'-difluoro-2'-(...)
Show SMILES COc1cc(on1)C(=O)Nn1c(NCc2ccc(cc2F)-c2cc(Cl)cc(F)c2-c2noc(C)n2)nc2ccccc12
Show InChI InChI=1S/C28H20ClF2N7O4/c1-14-33-26(37-41-14)25-18(10-17(29)11-20(25)31)15-7-8-16(19(30)9-15)13-32-28-34-21-5-3-4-6-22(21)38(28)35-27(39)23-12-24(40-2)36-42-23/h3-12H,13H2,1-2H3,(H,32,34)(H,35,39)
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n/an/a 0.700n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1beta assessed as inhibition of DAKD-induced calcium mobilizatio...

Bioorg Med Chem Lett 20: 1229-32 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.120
BindingDB Entry DOI: 10.7270/Q2416X5W
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309619
PNG
(3-((5'-chloro-3,3'-difluoro-2'-(2-methyl-2H-tetraz...)
Show SMILES Cn1nnc(n1)-c1c(F)cc(Cl)cc1-c1cnc(CNC(=O)N(O)C2CCCC2)c(F)c1
Show InChI InChI=1S/C20H20ClF2N7O2/c1-29-27-19(26-28-29)18-14(7-12(21)8-16(18)23)11-6-15(22)17(24-9-11)10-25-20(31)30(32)13-4-2-3-5-13/h6-9,13,32H,2-5,10H2,1H3,(H,25,31)
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n/an/a 0.800n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1233-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.121
BindingDB Entry DOI: 10.7270/Q2RJ4JM5
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217425
PNG
(2S,3R,5S-4-({2-carboxy-2-[(1-methyl-cyclohexanecar...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(O)=O)c1
Show InChI InChI=1S/C32H43N5O8/c1-32(12-7-4-8-13-32)30(41)36-26(29(39)40)18-35-28(38)21-44-25-15-23(17-34-27-16-24(43-2)11-14-33-27)37(19-25)31(42)45-20-22-9-5-3-6-10-22/h3,5-6,9-11,14,16,23,25-26H,4,7-8,12-13,15,17-21H2,1-2H3,(H,33,34)(H,35,38)(H,36,41)(H,39,40)/t23-,25+,26-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217422
PNG
(2S,3R,20S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-met...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C31H45N5O8S/c1-19-10-20(2)29(21(3)11-19)45(41,42)35-25(30(39)40)16-34-27(37)18-44-24-12-22(36(17-24)28(38)14-31(4,5)6)15-33-26-13-23(43-7)8-9-32-26/h8-11,13,22,24-25,35H,12,14-18H2,1-7H3,(H,32,33)(H,34,37)(H,39,40)/t22-,24+,25-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423732
PNG
(CHEMBL590389)
Show SMILES CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O |r|
Show InChI InChI=1S/C30H35FN4O3/c1-3-23-18-24(31)16-20(2)28(23)29(36)34-26(30(37)38)17-21-7-9-25(10-8-21)35-14-11-22(12-15-35)19-33-27-6-4-5-13-32-27/h4-10,13,16,18,22,26H,3,11-12,14-15,17,19H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)/t26-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423736
PNG
(CHEMBL591543)
Show SMILES COc1ccnc(NCC2CCN(CC2)c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C31H38N4O4/c1-20-15-21(2)29(22(3)16-20)30(36)34-27(31(37)38)17-23-5-7-25(8-6-23)35-13-10-24(11-14-35)19-33-28-18-26(39-4)9-12-32-28/h5-9,12,15-16,18,24,27H,10-11,13-14,17,19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
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n/an/a 0.920n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309617
PNG
(3-((5'-chloro-3,3'-difluoro-2'-(2-methyl-2H-tetraz...)
Show SMILES CC(C)N(O)C(=O)NCc1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C18H18ClF2N7O2/c1-9(2)28(30)18(29)23-8-15-13(20)4-10(7-22-15)12-5-11(19)6-14(21)16(12)17-24-26-27(3)25-17/h4-7,9,30H,8H2,1-3H3,(H,23,29)
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n/an/a 1n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1233-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.121
BindingDB Entry DOI: 10.7270/Q2RJ4JM5
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309025
PNG
(CHEMBL603668 | N-(4-((5'-chloro-3,3'-difluoro-2'-(...)
Show SMILES COc1cc(on1)C(=O)Nc1nonc1NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C23H16ClF2N7O5/c1-10-28-20(31-36-10)19-14(6-13(24)7-16(19)26)11-3-4-12(15(25)5-11)9-27-21-22(33-38-32-21)29-23(34)17-8-18(35-2)30-37-17/h3-8H,9H2,1-2H3,(H,27,32)(H,29,33,34)
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n/an/a 1n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1beta assessed as inhibition of DAKD-induced calcium mobilizatio...

Bioorg Med Chem Lett 20: 1229-32 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.120
BindingDB Entry DOI: 10.7270/Q2416X5W
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50308997
PNG
(CHEMBL591742 | N-((R)-1-(5-((2R,5S)-2,5-dimethylpy...)
Show SMILES CCN(NC(=O)c1cc(F)cc(c1)C(F)(F)F)C(=O)N[C@H](C)c1ncc(cc1F)C(=O)N1[C@@H](C)CC[C@H]1C |r|
Show InChI InChI=1S/C25H28F5N5O3/c1-5-34(33-22(36)16-8-18(25(28,29)30)11-19(26)9-16)24(38)32-15(4)21-20(27)10-17(12-31-21)23(37)35-13(2)6-7-14(35)3/h8-15H,5-7H2,1-4H3,(H,32,38)(H,33,36)/t13-,14+,15-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217435
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzene...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C33H41N5O9S/c1-21-12-22(2)31(23(3)13-21)48(43,44)37-28(32(40)41)17-36-30(39)20-46-27-14-25(16-35-29-15-26(45-4)10-11-34-29)38(18-27)33(42)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t25-,27+,28-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309607
PNG
((R)-3-(1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2,4-o...)
Show SMILES C[C@@H](NC(=O)N(C)O)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C18H16ClF2N5O3/c1-8(23-18(27)26(3)28)16-14(21)4-10(7-22-16)12-5-11(19)6-13(20)15(12)17-24-9(2)29-25-17/h4-8,28H,1-3H3,(H,23,27)/t8-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1233-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.121
BindingDB Entry DOI: 10.7270/Q2RJ4JM5
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309005
PNG
(CHEMBL604177 | N-((5-(3,5-dichloro-2-(5-methyl-1,2...)
Show SMILES CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C21H18Cl2F4N6O3/c1-4-33(31-19(34)21(25,26)27)20(35)29-9(2)17-15(24)5-11(8-28-17)13-6-12(22)7-14(23)16(13)18-30-10(3)36-32-18/h5-9H,4H2,1-3H3,(H,29,35)(H,31,34)/t9-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50308992
PNG
(CHEMBL592239 | N-(1-((R)-1-(4-((2R,5S)-2,5-dimethy...)
Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cc(F)cc(c1)C(F)(F)F)c1ccc(cc1F)C(=O)N1[C@@H](C)CC[C@H]1C |r|
Show InChI InChI=1S/C27H28F5N3O3/c1-14-4-5-15(2)35(14)24(37)17-6-7-21(22(29)12-17)16(3)33-25(38)26(8-9-26)34-23(36)18-10-19(27(30,31)32)13-20(28)11-18/h6-7,10-16H,4-5,8-9H2,1-3H3,(H,33,38)(H,34,36)/t14-,15+,16-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309618
PNG
(1-tert-butyl-3-((5'-chloro-3,3'-difluoro-2'-(2-met...)
Show SMILES Cn1nnc(n1)-c1c(F)cc(Cl)cc1-c1cnc(CNC(=O)N(O)C(C)(C)C)c(F)c1
Show InChI InChI=1S/C19H20ClF2N7O2/c1-19(2,3)29(31)18(30)24-9-15-13(21)5-10(8-23-15)12-6-11(20)7-14(22)16(12)17-25-27-28(4)26-17/h5-8,31H,9H2,1-4H3,(H,24,30)
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n/an/a 1.40n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1233-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.121
BindingDB Entry DOI: 10.7270/Q2RJ4JM5
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217427
PNG
(2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...)
Show SMILES CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NC(=O)C1(C)CCCCC1)C(O)=O
Show InChI InChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423726
PNG
(CHEMBL594161)
Show SMILES Cc1ccnc(NCc2cn(nn2)-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1 |r|
Show InChI InChI=1S/C28H30N6O3/c1-17-9-10-29-25(13-17)30-15-22-16-34(33-32-22)23-7-5-21(6-8-23)14-24(28(36)37)31-27(35)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,29,30)(H,31,35)(H,36,37)/t24-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309009
PNG
((R)-N-(1-(5-(3,5-dichloro-2-(2,2-difluoroethoxy)ph...)
Show SMILES CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F |r|
Show InChI InChI=1S/C20H18Cl2F6N4O3/c1-3-32(31-18(33)20(26,27)28)19(34)30-9(2)16-14(23)4-10(7-29-16)12-5-11(21)6-13(22)17(12)35-8-15(24)25/h4-7,9,15H,3,8H2,1-2H3,(H,30,34)(H,31,33)/t9-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423737
PNG
(CHEMBL591544)
Show SMILES Cc1cccc(C)c1C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/C29H34N4O3/c1-20-6-5-7-21(2)27(20)28(34)32-25(29(35)36)18-22-9-11-24(12-10-22)33-16-13-23(14-17-33)19-31-26-8-3-4-15-30-26/h3-12,15,23,25H,13-14,16-19H2,1-2H3,(H,30,31)(H,32,34)(H,35,36)
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309014
PNG
(CHEMBL597546 | N-(2-((5'-chloro-3,3'-difluoro-2'-(...)
Show SMILES CC(=O)Nn1ccnc1NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C21H17ClF2N6O2/c1-11(31)28-30-6-5-25-21(30)26-10-14-4-3-13(7-17(14)23)16-8-15(22)9-18(24)19(16)20-27-12(2)32-29-20/h3-9H,10H2,1-2H3,(H,25,26)(H,28,31)
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1beta assessed as inhibition of DAKD-induced calcium mobilizatio...

Bioorg Med Chem Lett 20: 1229-32 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.120
BindingDB Entry DOI: 10.7270/Q2416X5W
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423728
PNG
(CHEMBL593938)
Show SMILES Cc1ccnc(NCC2CN(C(=O)C2)c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1 |r|
Show InChI InChI=1S/C30H34N4O4/c1-18-9-10-31-26(13-18)32-16-23-15-27(35)34(17-23)24-7-5-22(6-8-24)14-25(30(37)38)33-29(36)28-20(3)11-19(2)12-21(28)4/h5-13,23,25H,14-17H2,1-4H3,(H,31,32)(H,33,36)(H,37,38)/t23?,25-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217432
PNG
(2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C2)C(=O)CC(C)(C)C)C(O)=O)c(C)c1
Show InChI InChI=1S/C31H43N5O6/c1-19-11-20(2)28(21(3)12-19)29(39)35-24(30(40)41)16-34-26(37)18-42-23-13-22(15-33-25-9-7-8-10-32-25)36(17-23)27(38)14-31(4,5)6/h7-12,22-24H,13-18H2,1-6H3,(H,32,33)(H,34,37)(H,35,39)(H,40,41)/t22-,23+,24-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423717
PNG
(CHEMBL594166)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@H]2C[C@H](CNc3ccccn3)N(C2)C(=O)CC(C)(C)C)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C31H43N5O6/c1-19-11-20(2)28(21(3)12-19)29(39)35-24(30(40)41)16-34-26(37)18-42-23-13-22(15-33-25-9-7-8-10-32-25)36(17-23)27(38)14-31(4,5)6/h7-12,22-24H,13-18H2,1-6H3,(H,32,33)(H,34,37)(H,35,39)(H,40,41)/t22-,23+,24+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309026
PNG
(CHEMBL589900 | N-(4-((5'-chloro-3,3'-difluoro-2'-(...)
Show SMILES CC(=O)Nc1nsnc1NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C20H15ClF2N6O2S/c1-9(30)25-20-19(28-32-29-20)24-8-12-4-3-11(5-15(12)22)14-6-13(21)7-16(23)17(14)18-26-10(2)31-27-18/h3-7H,8H2,1-2H3,(H,24,28)(H,25,29,30)
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n/an/a 1.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1beta assessed as inhibition of DAKD-induced calcium mobilizatio...

Bioorg Med Chem Lett 20: 1229-32 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.120
BindingDB Entry DOI: 10.7270/Q2416X5W
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309023
PNG
(CHEMBL598147 | N-(2-((5'-chloro-3,3'-difluoro-2'-(...)
Show SMILES COc1cc(on1)C(=O)Nn1ccnc1NCc1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C24H18ClF2N7O4/c1-12-30-22(33-37-12)21-16(8-15(25)9-18(21)27)13-3-4-14(17(26)7-13)11-29-24-28-5-6-34(24)31-23(35)19-10-20(36-2)32-38-19/h3-10H,11H2,1-2H3,(H,28,29)(H,31,35)
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n/an/a 1.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1beta assessed as inhibition of DAKD-induced calcium mobilizatio...

Bioorg Med Chem Lett 20: 1229-32 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.120
BindingDB Entry DOI: 10.7270/Q2416X5W
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217423
PNG
(2S,4R,20S-4-({2-carboxy-2-[(1-methyl-cyclohexaneca...)
Show SMILES CC1(CCCCC1)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309010
PNG
((R)-N-(1-(5-(5-chloro-2-(2,2-difluoroethoxy)-3-flu...)
Show SMILES CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1OCC(F)F |r|
Show InChI InChI=1S/C20H18ClF7N4O3/c1-3-32(31-18(33)20(26,27)28)19(34)30-9(2)16-13(22)4-10(7-29-16)12-5-11(21)6-14(23)17(12)35-8-15(24)25/h4-7,9,15H,3,8H2,1-2H3,(H,30,34)(H,31,33)/t9-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1225-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.119
BindingDB Entry DOI: 10.7270/Q27P8ZH1
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423731
PNG
(CHEMBL590622)
Show SMILES CCc1cc(F)cc(C)c1C(=O)N[C@H](Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O |r|
Show InChI InChI=1S/C30H35FN4O3/c1-3-23-18-24(31)16-20(2)28(23)29(36)34-26(30(37)38)17-21-7-9-25(10-8-21)35-14-11-22(12-15-35)19-33-27-6-4-5-13-32-27/h4-10,13,16,18,22,26H,3,11-12,14-15,17,19H2,1-2H3,(H,32,33)(H,34,36)(H,37,38)/t26-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423735
PNG
(CHEMBL592769)
Show SMILES Cc1cc(C)c(C(=O)NC(Cc2ccc(cc2)N2CCC(CNc3ccccn3)CC2)C(O)=O)c(C)c1
Show InChI InChI=1S/C30H36N4O3/c1-20-16-21(2)28(22(3)17-20)29(35)33-26(30(36)37)18-23-7-9-25(10-8-23)34-14-11-24(12-15-34)19-32-27-6-4-5-13-31-27/h4-10,13,16-17,24,26H,11-12,14-15,18-19H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
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n/an/a 2.10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423738
PNG
(CHEMBL591545)
Show SMILES CCc1cccc(C)c1C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/C30H36N4O3/c1-3-24-8-6-7-21(2)28(24)29(35)33-26(30(36)37)19-22-10-12-25(13-11-22)34-17-14-23(15-18-34)20-32-27-9-4-5-16-31-27/h4-13,16,23,26H,3,14-15,17-20H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)
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n/an/a 2.20n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423721
PNG
(CHEMBL595105)
Show SMILES Cc1ccnc(NCC2CCN(CC2)c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C31H38N4O3/c1-20-9-12-32-28(17-20)33-19-25-10-13-35(14-11-25)26-7-5-24(6-8-26)18-27(31(37)38)34-30(36)29-22(3)15-21(2)16-23(29)4/h5-9,12,15-17,25,27H,10-11,13-14,18-19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
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n/an/a 2.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM50309609
PNG
((R)-3-(1-(5-(3,5-dichloro-2-(5-methyl-1,2,4-oxadia...)
Show SMILES C[C@@H](NC(=O)N(C)O)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C18H16Cl2FN5O3/c1-8(23-18(27)26(3)28)16-14(21)4-10(7-22-16)12-5-11(19)6-13(20)15(12)17-24-9(2)29-25-17/h4-8,28H,1-3H3,(H,23,27)/t8-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at bradikinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization

Bioorg Med Chem Lett 20: 1233-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.121
BindingDB Entry DOI: 10.7270/Q2RJ4JM5
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423721
PNG
(CHEMBL595105)
Show SMILES Cc1ccnc(NCC2CCN(CC2)c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)c1
Show InChI InChI=1S/C31H38N4O3/c1-20-9-12-32-28(17-20)33-19-25-10-13-35(14-11-25)26-7-5-24(6-8-26)18-27(31(37)38)34-30(36)29-22(3)15-21(2)16-23(29)4/h5-9,12,15-17,25,27H,10-11,13-14,18-19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
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n/an/a 2.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50217435
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzene...)
Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)OCc2ccccc2)OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(O)=O)c1
Show InChI InChI=1S/C33H41N5O9S/c1-21-12-22(2)31(23(3)13-21)48(43,44)37-28(32(40)41)17-36-30(39)20-46-27-14-25(16-35-29-15-26(45-4)10-11-34-29)38(18-27)33(42)47-19-24-8-6-5-7-9-24/h5-13,15,25,27-28,37H,14,16-20H2,1-4H3,(H,34,35)(H,36,39)(H,40,41)/t25-,27+,28-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3 receptor by ELISA

J Med Chem 50: 3786-94 (2007)


Article DOI: 10.1021/jm070002v
BindingDB Entry DOI: 10.7270/Q2PG1RFZ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423718
PNG
(CHEMBL606371)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C27H31N3O4/c1-18-15-19(2)25(20(3)16-18)26(31)30-23(27(32)33)17-21-8-10-22(11-9-21)34-14-6-13-29-24-7-4-5-12-28-24/h4-5,7-12,15-16,23H,6,13-14,17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 380-2 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.073
BindingDB Entry DOI: 10.7270/Q2M61MKQ
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50423739
PNG
(CHEMBL591778)
Show SMILES Cc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(cc1)N1CCC(CNc2ccccn2)CC1)C(O)=O
Show InChI InChI=1S/C29H33FN4O3/c1-19-15-23(30)16-20(2)27(19)28(35)33-25(29(36)37)17-21-6-8-24(9-7-21)34-13-10-22(11-14-34)18-32-26-5-3-4-12-31-26/h3-9,12,15-16,22,25H,10-11,13-14,17-18H2,1-2H3,(H,31,32)(H,33,35)(H,36,37)
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n/an/a 2.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1 receptor by ELISA

Bioorg Med Chem Lett 20: 65-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.030
BindingDB Entry DOI: 10.7270/Q2BR8TGJ
More data for this
Ligand-Target Pair
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