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Compile Data Set for Download or QSAR

Found 167 hits with Last Name = 'reimer' and Initial = 'u'   
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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293905
PNG
((S)-4-amino-5-(4-(4-(2,4-dichloro-3-((2,4-dimethyl...)
Show SMILES Cc1cc(C)c2cccc(OCc3c(Cl)ccc(c3Cl)S(=O)(=O)NC3(CCOCC3)C(=O)N3CCN(CC3)C(=O)[C@@H](N)CCC[N+](C)(C)C)c2n1 |r|
Show InChI InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)		BDBM50074986
PNG
((E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C31H24ClF3N4O3/c1-19-6-10-21-4-3-5-27(30(21)38-19)42-18-24-23(16-36)26(14-13-25(24)32)39(2)29(41)17-37-28(40)15-9-20-7-11-22(12-8-20)31(33,34)35/h3-15H,17-18H2,1-2H3,(H,37,40)/b15-9+
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n/an/a 0.300n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from guinea pig B2 receptor

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293902
PNG
(1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(c3=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C28H24F3N5O2/c1-17-9-11-32-23(15-36-13-5-7-22(27(36)37)28(29,30)31)21(17)16-38-25-8-4-6-19-20(14-18(2)34-26(19)25)24-10-12-33-35(24)3/h4-14H,15-16H2,1-3H3
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n/an/a 0.540n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
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
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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293906
PNG
((S)-4-carbamimidoyl-N-(4-(1-(2,4-dichloro-3-((2,4-...)
Show SMILES Cc1cc(C)c2cccc(OCc3c(Cl)ccc(c3Cl)S(=O)(=O)N3CCC[C@H]3C(=O)CCCNC(=O)c3ccc(cc3)C(N)=N)c2n1 |r|
Show InChI InChI=1S/C34H35Cl2N5O5S/c1-20-18-21(2)40-32-24(20)6-3-9-29(32)46-19-25-26(35)14-15-30(31(25)36)47(44,45)41-17-5-7-27(41)28(42)8-4-16-39-34(43)23-12-10-22(11-13-23)33(37)38/h3,6,9-15,18,27H,4-5,7-8,16-17,19H2,1-2H3,(H3,37,38)(H,39,43)/t27-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293904
PNG
(1-((4-methyl-3-((2-methyl-4-(4-methyl-1H-pyrazol-5...)
Show SMILES Cc1c[nH]nc1-c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(c3=O)C(F)(F)F)cccc12
Show InChI InChI=1S/C28H24F3N5O2/c1-16-9-10-32-23(14-36-11-5-7-22(27(36)37)28(29,30)31)21(16)15-38-24-8-4-6-19-20(12-18(3)34-26(19)24)25-17(2)13-33-35-25/h4-13H,14-15H2,1-3H3,(H,33,35)
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n/an/a 1.10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293903
PNG
(1-((3-((4-(5-chlorothiazol-4-yl)-2-methylquinolin-...)
Show SMILES Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(c3=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C27H20ClF3N4O2S/c1-15-8-9-32-21(12-35-10-4-6-20(26(35)36)27(29,30)31)19(15)13-37-22-7-3-5-17-18(11-16(2)34-23(17)22)24-25(28)38-14-33-24/h3-11,14H,12-13H2,1-2H3
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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 B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293899
PNG
(1-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3cccc(c3=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C27H21ClF3N5O2/c1-16-11-19(23-8-9-33-35(23)2)18-5-3-7-24(25(18)34-16)38-15-20-17(12-32-13-22(20)28)14-36-10-4-6-21(26(36)37)27(29,30)31/h3-13H,14-15H2,1-2H3
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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 B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50067301
PNG
((E)-3-(6-Acetylamino-pyridin-3-yl)-N-({[2,4-dichlo...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(NC(C)=O)nc1)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl
Show InChI InChI=1S/C30H27Cl2N5O4/c1-18-7-10-21-5-4-6-25(30(21)35-18)41-17-22-23(31)11-12-24(29(22)32)37(3)28(40)16-34-27(39)14-9-20-8-13-26(33-15-20)36-19(2)38/h4-15H,16-17H2,1-3H3,(H,34,39)(H,33,36,38)/b14-9+
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n/an/a 1.40n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
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))		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))		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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293901
PNG
(CHEMBL559565 | cyclohexanecarboxylic acid{4-methyl...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C3CCCCC3)c2n1
Show InChI InChI=1S/C29H33N5O2/c1-19-12-14-30-25(17-31-29(35)21-8-5-4-6-9-21)24(19)18-36-27-11-7-10-22-23(16-20(2)33-28(22)27)26-13-15-32-34(26)3/h7,10-16,21H,4-6,8-9,17-18H2,1-3H3,(H,31,35)
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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 B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293890
PNG
(CHEMBL550827 | N-{5-chloro-4-[2-methyl-4-(2-methyl...)
Show SMILES CC(C)C(=O)NCc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C25H26ClN5O2/c1-15(2)25(32)28-12-17-11-27-13-21(26)20(17)14-33-23-7-5-6-18-19(10-16(3)30-24(18)23)22-8-9-29-31(22)4/h5-11,13,15H,12,14H2,1-4H3,(H,28,32)
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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 B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293891
PNG
(3-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES CN(C)C(=O)NCc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C24H25ClN6O2/c1-15-10-18(21-8-9-28-31(21)4)17-6-5-7-22(23(17)29-15)33-14-19-16(11-26-13-20(19)25)12-27-24(32)30(2)3/h5-11,13H,12,14H2,1-4H3,(H,27,32)
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n/an/a 2.80n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217434
PNG
(2S,4R,20S-4-{[2-carboxy-2-(2,4,6-trimethyl-benzoyl...)
Show SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C2)C(=O)OCc2ccccc2)C(O)=O)c(C)c1
Show InChI InChI=1S/C33H39N5O7/c1-21-13-22(2)30(23(3)14-21)31(40)37-27(32(41)42)17-36-29(39)20-44-26-15-25(16-35-28-11-7-8-12-34-28)38(18-26)33(43)45-19-24-9-5-4-6-10-24/h4-14,25-27H,15-20H2,1-3H3,(H,34,35)(H,36,39)(H,37,40)(H,41,42)/t25-,26+,27-/m0/s1
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n/an/a 3.5n/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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293897
PNG
(1-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3ccccc3=O)c2n1
Show InChI InChI=1S/C26H22ClN5O2/c1-17-12-20(23-9-10-29-31(23)2)19-6-5-7-24(26(19)30-17)34-16-21-18(13-28-14-22(21)27)15-32-11-4-3-8-25(32)33/h3-14H,15-16H2,1-2H3
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n/an/a 3.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217420
PNG
(12S,14R,30S-4-{[2-carboxy-2-(2,4,6-trimethylbenzen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=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/C32H39N5O8S/c1-21-13-22(2)30(23(3)14-21)46(42,43)36-27(31(39)40)17-35-29(38)20-44-26-15-25(16-34-28-11-7-8-12-33-28)37(18-26)32(41)45-19-24-9-5-4-6-10-24/h4-14,25-27,36H,15-20H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)/t25-,26+,27-/m0/s1
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n/an/a 3.70n/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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293900
PNG
(CHEMBL559506 | N-{4-methyl-3-[2-methyl-4-(2-methyl...)
Show SMILES CC(C)C(=O)NCc1nccc(C)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C26H29N5O2/c1-16(2)26(32)28-14-22-21(17(3)9-11-27-22)15-33-24-8-6-7-19-20(13-18(4)30-25(19)24)23-10-12-29-31(23)5/h6-13,16H,14-15H2,1-5H3,(H,28,32)
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n/an/a 3.80n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293899
PNG
(1-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3cccc(c3=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C27H21ClF3N5O2/c1-16-11-19(23-8-9-33-35(23)2)18-5-3-7-24(25(18)34-16)38-15-20-17(12-32-13-22(20)28)14-36-10-4-6-21(26(36)37)27(29,30)31/h3-13H,14-15H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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 4n/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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293897
PNG
(1-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3ccccc3=O)c2n1
Show InChI InChI=1S/C26H22ClN5O2/c1-17-12-20(23-9-10-29-31(23)2)19-6-5-7-24(26(19)30-17)34-16-21-18(13-28-14-22(21)27)15-32-11-4-3-8-25(32)33/h3-14H,15-16H2,1-2H3
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n/an/a 5.10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293900
PNG
(CHEMBL559506 | N-{4-methyl-3-[2-methyl-4-(2-methyl...)
Show SMILES CC(C)C(=O)NCc1nccc(C)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C26H29N5O2/c1-16(2)26(32)28-14-22-21(17(3)9-11-27-22)15-33-24-8-6-7-19-20(13-18(4)30-25(19)24)23-10-12-29-31(23)5/h6-13,16H,14-15H2,1-5H3,(H,28,32)
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n/an/a 5.40n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217430
PNG
(2S,3R,5S-3-{2-[1-(3,3-dimethylbutyryl)-5-(pyridin-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)CC(C)(C)C)C(O)=O
Show InChI InChI=1S/C30H43N5O7S/c1-19-11-20(2)28(21(3)12-19)43(40,41)34-24(29(38)39)16-33-26(36)18-42-23-13-22(15-32-25-9-7-8-10-31-25)35(17-23)27(37)14-30(4,5)6/h7-12,22-24,34H,13-18H2,1-6H3,(H,31,32)(H,33,36)(H,38,39)/t22-,23+,24-/m0/s1
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n/an/a 6n/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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293895
PNG
(CHEMBL562296 | acetic acid 5-chloro-4-[2-methyl-4-...)
Show SMILES CC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C23H19ClN4O3/c1-13-9-18(20-7-8-26-28(20)3)16-5-4-6-17(22(16)27-13)23(30)21-15(12-31-14(2)29)10-25-11-19(21)24/h4-11H,12H2,1-3H3
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n/an/a 6n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50217431
PNG
(2S,4R,20S-4-[(2-benzenesulfonylamino-2-carboxy-eth...)
Show SMILES OC(=O)[C@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33N5O8S/c35-27(32-17-25(28(36)37)33-43(39,40)24-11-5-2-6-12-24)20-41-23-15-22(16-31-26-13-7-8-14-30-26)34(18-23)29(38)42-19-21-9-3-1-4-10-21/h1-14,22-23,25,33H,15-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,23+,25-/m0/s1
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n/an/a 6.30n/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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293888
PNG
(2-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES CN(C)C(=O)COc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C24H24ClN5O3/c1-15-10-17(20-8-9-27-30(20)4)16-6-5-7-21(24(16)28-15)32-13-18-19(25)11-26-12-22(18)33-14-23(31)29(2)3/h5-12H,13-14H2,1-4H3
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n/an/a 6.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293891
PNG
(3-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES CN(C)C(=O)NCc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C24H25ClN6O2/c1-15-10-18(21-8-9-28-31(21)4)17-6-5-7-22(23(17)29-15)33-14-19-16(11-26-13-20(19)25)12-27-24(32)30(2)3/h5-11,13H,12,14H2,1-4H3,(H,27,32)
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n/an/a 6.60n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293886
PNG
(2-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES CN(C)C(=O)CSc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C24H24ClN5O2S/c1-15-10-17(20-8-9-27-30(20)4)16-6-5-7-21(24(16)28-15)32-13-18-19(25)11-26-12-22(18)33-14-23(31)29(2)3/h5-12H,13-14H2,1-4H3
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n/an/a 7.5n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/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 7.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2bbeta3 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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293890
PNG
(CHEMBL550827 | N-{5-chloro-4-[2-methyl-4-(2-methyl...)
Show SMILES CC(C)C(=O)NCc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C25H26ClN5O2/c1-15(2)25(32)28-12-17-11-27-13-21(26)20(17)14-33-23-7-5-6-18-19(10-16(3)30-24(18)23)22-8-9-29-31(22)4/h5-11,13,15H,12,14H2,1-4H3,(H,28,32)
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n/an/a 7.80n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293892
PNG
(CHEMBL552090 | dimethyl-carbamic acid 5-chloro-4-[...)
Show SMILES CN(C)C(=O)OCc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C24H24ClN5O3/c1-15-10-18(21-8-9-27-30(21)4)17-6-5-7-22(23(17)28-15)32-14-19-16(11-26-12-20(19)25)13-33-24(31)29(2)3/h5-12H,13-14H2,1-4H3
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n/an/a 8.30n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293904
PNG
(1-((4-methyl-3-((2-methyl-4-(4-methyl-1H-pyrazol-5...)
Show SMILES Cc1c[nH]nc1-c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(c3=O)C(F)(F)F)cccc12
Show InChI InChI=1S/C28H24F3N5O2/c1-16-9-10-32-23(14-36-11-5-7-22(27(36)37)28(29,30)31)21(16)15-38-24-8-4-6-19-20(12-18(3)34-26(19)24)25-17(2)13-33-35-25/h4-13H,14-15H2,1-3H3,(H,33,35)
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n/an/a 8.70n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293902
PNG
(1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-y...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(c3=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C28H24F3N5O2/c1-17-9-11-32-23(15-36-13-5-7-22(27(36)37)28(29,30)31)21(17)16-38-25-8-4-6-19-20(14-18(2)34-26(19)25)24-10-12-33-35(24)3/h4-14H,15-16H2,1-3H3
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n/an/a 8.80n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50217421
PNG
((S)-3-(2-((3R,5S)-1-(methoxycarbonyl)-5-((pyridin-...)
Show SMILES COC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(O)=O
Show InChI InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(36,37)30-21(25(33)34)13-29-23(32)15-39-20-11-19(31(14-20)26(35)38-4)12-28-22-7-5-6-8-27-22/h5-10,19-21,30H,11-15H2,1-4H3,(H,27,28)(H,29,32)(H,33,34)/t19-,20+,21-/m0/s1
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n/an/a 9n/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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293901
PNG
(CHEMBL559565 | cyclohexanecarboxylic acid{4-methyl...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C3CCCCC3)c2n1
Show InChI InChI=1S/C29H33N5O2/c1-19-12-14-30-25(17-31-29(35)21-8-5-4-6-9-21)24(19)18-36-27-11-7-10-22-23(16-20(2)33-28(22)27)26-13-15-32-34(26)3/h7,10-16,21H,4-6,8-9,17-18H2,1-3H3,(H,31,35)
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n/an/a 10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293903
PNG
(1-((3-((4-(5-chlorothiazol-4-yl)-2-methylquinolin-...)
Show SMILES Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(c3=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C27H20ClF3N4O2S/c1-15-8-9-32-21(12-35-10-4-6-20(26(35)36)27(29,30)31)19(15)13-37-22-7-3-5-17-18(11-16(2)34-23(17)22)24-25(28)38-14-33-24/h3-11,14H,12-13H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293894
PNG
(CHEMBL552384 | N-{5-chloro-4-[2-methyl-4-(2-methyl...)
Show SMILES CC(=O)NCc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C23H22ClN5O2/c1-14-9-18(21-7-8-27-29(21)3)17-5-4-6-22(23(17)28-14)31-13-19-16(11-26-15(2)30)10-25-12-20(19)24/h4-10,12H,11,13H2,1-3H3,(H,26,30)
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n/an/a 12n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293892
PNG
(CHEMBL552090 | dimethyl-carbamic acid 5-chloro-4-[...)
Show SMILES CN(C)C(=O)OCc1cncc(Cl)c1COc1cccc2c(cc(C)nc12)-c1ccnn1C
Show InChI InChI=1S/C24H24ClN5O3/c1-15-10-18(21-8-9-27-30(21)4)17-6-5-7-22(23(17)28-15)32-14-19-16(11-26-12-20(19)25)13-33-24(31)29(2)3/h5-12H,13-14H2,1-4H3
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n/an/a 12n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293896
PNG
(CHEMBL552296 | N-{5-chloro-4-[2-methyl-4-(2-methyl...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNS(C)(=O)=O)c2n1
Show InChI InChI=1S/C22H22ClN5O3S/c1-14-9-17(20-7-8-25-28(20)2)16-5-4-6-21(22(16)27-14)31-13-18-15(10-24-12-19(18)23)11-26-32(3,29)30/h4-10,12,26H,11,13H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50217421
PNG
((S)-3-(2-((3R,5S)-1-(methoxycarbonyl)-5-((pyridin-...)
Show SMILES COC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(O)=O
Show InChI InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(36,37)30-21(25(33)34)13-29-23(32)15-39-20-11-19(31(14-20)26(35)38-4)12-28-22-7-5-6-8-27-22/h5-10,19-21,30H,11-15H2,1-4H3,(H,27,28)(H,29,32)(H,33,34)/t19-,20+,21-/m0/s1
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n/an/a 15n/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-V/beta-3


(Homo sapiens (Human))		BDBM50217420
PNG
(12S,14R,30S-4-{[2-carboxy-2-(2,4,6-trimethylbenzen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=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/C32H39N5O8S/c1-21-13-22(2)30(23(3)14-21)46(42,43)36-27(31(39)40)17-35-29(38)20-44-26-15-25(16-34-28-11-7-8-12-33-28)37(18-26)32(41)45-19-24-9-5-4-6-10-24/h4-14,25-27,36H,15-20H2,1-3H3,(H,33,34)(H,35,38)(H,39,40)/t25-,26+,27-/m0/s1
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n/an/a 16n/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
B2 bradykinin receptor


(Homo sapiens (Human))		BDBM50293885
PNG
(8-((3-chloro-5-(1-methyl-1H-imidazol-2-ylthio)pyri...)
Show SMILES Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Sc3nccn3C)c2n1
Show InChI InChI=1S/C24H21ClN6OS/c1-15-11-17(20-7-8-28-31(20)3)16-5-4-6-21(23(16)29-15)32-14-18-19(25)12-26-13-22(18)33-24-27-9-10-30(24)2/h4-13H,14H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells

J Med Chem 52: 4370-9 (2009)


Article DOI: 10.1021/jm9002445
BindingDB Entry DOI: 10.7270/Q2KS6RKT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(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 19n/an/an/an/an/an/a



Jerini AG

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta5 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
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