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Compile Data Set for Download or QSAR

Found 2126 hits with Last Name = 'freidinger' and Initial = 'rm'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50056769
PNG
((S)-1-(3,3-Diphenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(16.05,-4.09,;16.82,-5.42,;16.81,-7.08,;17.34,-8.54,;16.12,-9.36,;16.57,-10.83,;15.52,-11.95,;14.02,-11.6,;12.97,-12.72,;13.56,-10.13,;14.5,-8.9,;13.63,-7.64,;12.11,-8.1,;12.12,-9.64,;10.86,-10.51,;10.97,-12.05,;9.46,-9.85,;8.2,-10.74,;6.87,-11.5,;6.09,-10.16,;7.64,-12.86,;5.51,-12.28,;4.18,-11.51,;4.18,-9.97,;2.85,-9.2,;1.52,-9.97,;1.52,-11.53,;2.85,-12.28,;9.33,-8.33,;7.93,-7.68,;7.8,-6.14,;6.4,-5.49,;5.14,-6.38,;5.28,-7.92,;6.68,-8.56,;10.59,-7.44,;9.81,-6.11,;10.59,-4.77,;12.13,-4.77,;12.89,-6.11,;12.13,-7.44,;16.29,-7.89,;15.73,-6.52,)|
Show InChI InChI=1S/C34H42N4O4S/c35-29-20-18-25(19-21-29)23-36-33(39)30-17-10-22-38(30)34(40)32(37-43(41,42)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,25,29-32,37H,10,17-24,35H2,(H,36,39)/t25?,29?,30-,32?/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156449
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES Clc1ccc2NC(=O)[C@@H](CC(=O)NCCc3ccc(cc3)C3=NCCN3)N(c2c1)S(=O)(=O)c1ccc2ccccc2c1 |t:22|
Show InChI InChI=1S/C31H28ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,17-18,28H,13-16,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM85357
PNG
(2-[[(2R,3S)-2-[[4-[(2-Oxo-2,3-dihydro-1H-benzimida...)
Show SMILES C[C@H]([C@@H](NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)NC(CCCCN)C(=O)OC(C)(C)C)c1c[nH]c2ccccc12
Show InChI InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28?,30+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 95: 10836-41 (1998)


Article DOI: 10.1073/pnas.95.18.10836
BindingDB Entry DOI: 10.7270/Q2XW4HCM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1 |t:41|
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo rec...


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1 |t:41|
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to rhesus monkey Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156451
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES CN1CCN=C1c1ccc(CCNC(=O)C[C@H]2N(c3cc(Cl)ccc3NC2=O)S(=O)(=O)c2ccc3ccccc3c2)cc1 |c:4|
Show InChI InChI=1S/C32H30ClN5O4S/c1-37-17-16-35-31(37)23-8-6-21(7-9-23)14-15-34-30(39)20-29-32(40)36-27-13-11-25(33)19-28(27)38(29)43(41,42)26-12-10-22-4-2-3-5-24(22)18-26/h2-13,18-19,29H,14-17,20H2,1H3,(H,34,39)(H,36,40)/t29-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12 |r,t:27|
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM81767
PNG
(15-28-Somatostatin-28 | CAS_38916-34-6 | CB6417646...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O |r|
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 95: 10836-41 (1998)


Article DOI: 10.1073/pnas.95.18.10836
BindingDB Entry DOI: 10.7270/Q2XW4HCM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Oryctolagus cuniculus)
BDBM50156446
PNG
(CHEMBL359553 | N-{2-[4-(4,5-Dihydro-1H-imidazol-2-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)C1=NCCN1 |t:41|
Show InChI InChI=1S/C31H29N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,19,28H,15-18,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the [35S]- radiolabelled compound to rabbit Bradykinin receptor B1


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM81766
PNG
(CAS_3086456 | MK 678 | NSC_3086456)
Show SMILES CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC1=O
Show InChI InChI=1S/C44H56N8O7/c1-26(2)38-43(58)50-37(23-28-12-6-5-7-13-28)44(59)52(4)27(3)39(54)48-35(22-29-17-19-31(53)20-18-29)41(56)49-36(24-30-25-46-33-15-9-8-14-32(30)33)42(57)47-34(40(55)51-38)16-10-11-21-45/h5-9,12-15,17-20,25-27,34-38,46,53H,10-11,16,21-24,45H2,1-4H3,(H,47,57)(H,48,54)(H,49,56)(H,50,58)(H,51,55)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 95: 10836-41 (1998)


Article DOI: 10.1073/pnas.95.18.10836
BindingDB Entry DOI: 10.7270/Q2XW4HCM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090035
PNG
(4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N |c:2|
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-22(25(33-27(34)37)18-3-6-23(29)24(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,16-17,25H,2,7-12H2,1H3,(H,32,36)(H,33,37)/t25-/m1/s1
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0.0680n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156448
PNG
(CHEMBL185811 | N-{2-[4-(1H-Imidazol-2-yl)-phenyl]-...)
Show SMILES O=C(C[C@H]1N(c2ccccc2NC1=O)S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C31H27N5O4S/c37-29(32-16-15-21-9-11-23(12-10-21)30-33-17-18-34-30)20-28-31(38)35-26-7-3-4-8-27(26)36(28)41(39,40)25-14-13-22-5-1-2-6-24(22)19-25/h1-14,17-19,28H,15-16,20H2,(H,32,37)(H,33,34)(H,35,38)/t28-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090023
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(C2CCN(CCCNC(=O)C3C=NC(=O)N[C@@H]3c3ccc(F)c(F)c3)CC2)c(c1)C#N |c:16|
Show InChI InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,21,24H,1,6-11H2,(H,31,35)(H,33,36)/t21?,24-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156450
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES Clc1ccc2NC(=O)[C@@H](CC(=O)NCCc3ccc(cc3)-c3ncc[nH]3)N(c2c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H26ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,15-18,28H,13-14,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50056772
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C1CCC(N)CC1)C(=O)C(=O)NC |wU:16.18,20.21,wD:2.1,(5.3,-14.61,;6.8,-15.03,;7.89,-13.94,;6.56,-13.17,;6.56,-11.63,;7.89,-10.85,;7.89,-9.32,;6.56,-8.55,;5.21,-9.32,;5.23,-10.86,;9.43,-14.1,;10.06,-15.5,;10.34,-12.86,;9.87,-11.39,;11.11,-10.48,;12.35,-11.39,;11.88,-12.86,;12.79,-14.1,;12.16,-15.5,;14.31,-13.94,;14.94,-12.54,;14.54,-11.04,;15.73,-9.71,;14.4,-8.06,;14.43,-6.61,;15,-5.16,;13.24,-7.94,;14.52,-9.5,;16.43,-12.93,;17.51,-11.84,;16.82,-14.42,;15.73,-15.5,;18.3,-14.82,;19.4,-13.73,)|
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17?,18?,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human thrombin was determined


Bioorg Med Chem Lett 7: 67-72 (1997)


Article DOI: 10.1016/S0960-894X(96)00583-5
BindingDB Entry DOI: 10.7270/Q2639PQM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50454822
PNG
(CHEMBL2062141 | L-370518)
Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)|
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50056773
PNG
((S)-1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine...)
Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,(4.23,-10.4,;5.49,-9.52,;5.36,-7.98,;6.62,-7.1,;5.84,-5.77,;6.62,-4.44,;8.16,-4.44,;8.92,-5.77,;8.16,-7.1,;3.97,-7.33,;3.85,-5.81,;2.46,-5.14,;1.19,-6.03,;1.31,-7.56,;2.71,-8.22,;6.89,-10.18,;7,-11.71,;8.15,-9.29,;8.14,-7.75,;9.66,-7.31,;10.53,-8.57,;9.59,-9.8,;10.05,-11.26,;9,-12.39,;11.55,-11.61,;12.6,-10.48,;12.15,-9.01,;13.36,-8.19,;12.84,-6.74,;12.85,-5.08,;12.08,-3.75,;11.76,-6.18,;12.31,-7.56,)|
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25?/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090010
PNG
(4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2C#N)=C1C)c1ccc(F)c(F)c1 |c:29|
Show InChI InChI=1S/C28H30F3N5O2/c1-17-25(26(34-28(38)35(17)2)19-4-7-23(30)24(31)15-19)27(37)33-10-3-11-36-12-8-18(9-13-36)22-6-5-21(29)14-20(22)16-32/h4-7,14-15,18,26H,3,8-13H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090032
PNG
((R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |c:2|
Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-21(24(33-26(34)37)18-3-8-22(29)23(30)15-18)25(36)32-11-2-12-35-13-9-27(17-31,10-14-35)19-4-6-20(28)7-5-19/h3-8,15-16,24H,2,9-14H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090042
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C28H30F3N5O3/c1-39-16-24-25(26(35-28(38)34-24)18-3-6-22(30)23(31)14-18)27(37)33-9-2-10-36-11-7-17(8-12-36)21-5-4-20(29)13-19(21)15-32/h3-6,13-14,17,25-26H,2,7-12,16H2,1H3,(H,33,37)(H,35,38)/t25?,26-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090019
PNG
(4-(3,4-Difluoro-phenyl)-3,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)C(C)=NC1=O)c1ccc(F)c(F)c1 |c:26|
Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(33(2)27(36)32-17)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,24-25H,3,10-15H2,1-2H3,(H,31,35)/t24?,25-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090036
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)(C#N)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C27H26F2N6O2/c28-22-7-6-18(14-23(22)29)24-20(16-33-26(37)34-24)25(36)32-10-3-11-35-12-8-27(17-31,9-13-35)21-5-2-1-4-19(21)15-30/h1-2,4-7,14,16,20,24H,3,8-13H2,(H,32,36)(H,34,37)/t20?,24-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090025
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1(CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1)C#N |c:19|
Show InChI InChI=1S/C26H26F3N5O2/c27-19-5-3-18(4-6-19)26(16-30)8-12-34(13-9-26)11-1-10-31-24(35)20-15-32-25(36)33-23(20)17-2-7-21(28)22(29)14-17/h2-7,14-15,20,23H,1,8-13H2,(H,31,35)(H,33,36)/t20?,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090031
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 |c:19|
Show InChI InChI=1S/C25H27F3N4O2/c26-19-5-2-16(3-6-19)17-8-12-32(13-9-17)11-1-10-29-24(33)20-15-30-25(34)31-23(20)18-4-7-21(27)22(28)14-18/h2-7,14-15,17,20,23H,1,8-13H2,(H,29,33)(H,31,34)/t20?,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090015
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,24-25H,2,7-12H2,1H3,(H,32,36)(H,34,37)/t24?,25-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090017
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1 |c:27|
Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(32-27(36)33(17)2)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090016
PNG
(4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N |c:2|
Show InChI InChI=1S/C28H27F3N6O2/c1-36-16-21(25(35-27(36)39)18-3-6-23(30)24(31)14-18)26(38)34-9-2-10-37-11-7-28(17-33,8-12-37)22-5-4-20(29)13-19(22)15-32/h3-6,13-14,16,25H,2,7-12H2,1H3,(H,34,38)(H,35,39)/t25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090027
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,3,6-trimethyl-2-oxo-...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:24|
Show InChI InChI=1S/C28H33F3N4O2/c1-18-25(26(34(3)28(37)33(18)2)21-7-10-23(30)24(31)17-21)27(36)32-13-4-14-35-15-11-20(12-16-35)19-5-8-22(29)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,32,36)/t26-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090339
PNG
((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...)
Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N |t:1|
Show InChI InChI=1S/C28H29F3N4O2/c1-17-27(23(15-26(36)34-17)19-3-6-24(30)25(31)14-19)28(37)33-9-2-10-35-11-7-18(8-12-35)22-5-4-21(29)13-20(22)16-32/h3-6,13-14,18,23H,2,7-12,15H2,1H3,(H,33,37)(H,34,36)/t23-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
In vitro antagonism at Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 10: 1625-8 (2000)


BindingDB Entry DOI: 10.7270/Q2445KQK
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243345
PNG
(CHEMBL451761 | Tetrahydrofuran-2-ylmethyl{4-[({2-[...)
Show SMILES Fc1ccc(nc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)OCC2CCCO2)cc1
Show InChI InChI=1S/C24H22FN3O6S/c25-16-7-12-22(26-14-16)23(29)20-5-1-2-6-21(20)28-35(31,32)19-10-8-17(9-11-19)27-24(30)34-15-18-4-3-13-33-18/h1-2,5-12,14,18,28H,3-4,13,15H2,(H,27,30)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090043
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091723
PNG
((S)-3-{(1R,3S)-3-[4-(2-Cyano-phenyl)-piperidin-1-y...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@@H](C2)N2CCC(CC2)c2ccccc2C#N)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C32H35F2N5O5/c1-43-18-27-28(30(40)44-2)29(20-7-10-25(33)26(34)15-20)39(32(42)37-27)31(41)36-22-8-9-23(16-22)38-13-11-19(12-14-38)24-6-4-3-5-21(24)17-35/h3-7,10,15,19,22-23,29H,8-9,11-14,16,18H2,1-2H3,(H,36,41)(H,37,42)/t22-,23+,29+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50243173
PNG
(CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...)
Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradykinin B1 receptor


J Med Chem 51: 3946-52 (2008)


Article DOI: 10.1021/jm800199h
BindingDB Entry DOI: 10.7270/Q2JH3N33
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090014
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,24-25H,4,9-14H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50059090
PNG
(10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionyla...)
Show SMILES CC(O)[C@H](CO)NC(=O)[C@@H]1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(C)O)C(=O)N1
Show InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28?,29?,34?,36-,37-,38-,39+,40?,41+,42-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 95: 10836-41 (1998)


Article DOI: 10.1073/pnas.95.18.10836
BindingDB Entry DOI: 10.7270/Q2XW4HCM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090012
PNG
(4-(3,4-Difluoro-phenyl)-1,3-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C=C([C@H](N(C)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N |c:2|
Show InChI InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39)/t26-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50371333
PNG
(CHEMBL256671)
Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C19H16Cl2F4N2O4/c1-8(27-17(29)18(2,30)19(23,24)25)15-13(22)4-9(7-26-15)11-5-10(20)6-12(21)14(11)16(28)31-3/h4-8,30H,1-3H3,(H,27,29)/t8-,18-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human bradikinin B1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 716-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.050
BindingDB Entry DOI: 10.7270/Q2GM8849
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091720
PNG
((S)-3-[(1R,3R)-3-(4-Cyano-4-phenyl-piperidin-1-yl)...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@H](C2)N2CCC(CC2)(C#N)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C32H35F2N5O5/c1-43-18-26-27(29(40)44-2)28(20-8-11-24(33)25(34)16-20)39(31(42)37-26)30(41)36-22-9-10-23(17-22)38-14-12-32(19-35,13-15-38)21-6-4-3-5-7-21/h3-8,11,16,22-23,28H,9-10,12-15,17-18H2,1-2H3,(H,36,41)(H,37,42)/t22-,23-,28+/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091725
PNG
((S)-4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@H](C2)N2CCC(CC2)c2ccccn2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C30H35F2N5O5/c1-41-17-25-26(28(38)42-2)27(19-6-9-22(31)23(32)15-19)37(30(40)35-25)29(39)34-20-7-8-21(16-20)36-13-10-18(11-14-36)24-5-3-4-12-33-24/h3-6,9,12,15,18,20-21,27H,7-8,10-11,13-14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t20-,21-,27+/m1/s1
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0.380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Somatostatin receptor type 1


(Homo sapiens (Human))
BDBM81767
PNG
(15-28-Somatostatin-28 | CAS_38916-34-6 | CB6417646...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O |r|
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 95: 10836-41 (1998)


Article DOI: 10.1073/pnas.95.18.10836
BindingDB Entry DOI: 10.7270/Q2XW4HCM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090029
PNG
(4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)(C#N)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1 |c:29|
Show InChI InChI=1S/C28H30F3N5O2/c1-18-24(25(34-27(38)35(18)2)19-4-9-22(30)23(31)16-19)26(37)33-12-3-13-36-14-10-28(17-32,11-15-36)20-5-7-21(29)8-6-20/h4-9,16,25H,3,10-15H2,1-2H3,(H,33,37)(H,34,38)/t25-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090020
PNG
(4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...)
Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:1|
Show InChI InChI=1S/C26H29F3N4O2/c1-16-23(24(32-26(35)31-16)19-5-8-21(28)22(29)15-19)25(34)30-11-2-12-33-13-9-18(10-14-33)17-3-6-20(27)7-4-17/h3-8,15,18,23-24H,2,9-14H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090332
PNG
((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...)
Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |t:1|
Show InChI InChI=1S/C27H30F3N3O2/c1-17-26(22(16-25(34)32-17)20-5-8-23(29)24(30)15-20)27(35)31-11-2-12-33-13-9-19(10-14-33)18-3-6-21(28)7-4-18/h3-8,15,19,22H,2,9-14,16H2,1H3,(H,31,35)(H,32,34)/t22-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
In vitro antagonism at Alpha-1A adrenergic receptor


Bioorg Med Chem Lett 10: 1625-8 (2000)


BindingDB Entry DOI: 10.7270/Q2445KQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50056774
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1 |wU:9.8,wD:16.25,(16.18,-5.42,;16.95,-6.75,;16.92,-8.41,;17.46,-9.87,;16.25,-10.69,;16.69,-12.16,;15.64,-13.28,;14.15,-12.93,;13.1,-14.05,;13.68,-11.46,;14.61,-10.23,;13.75,-8.97,;12.23,-9.43,;12.23,-10.97,;10.97,-11.84,;11.09,-13.38,;9.57,-11.18,;9.46,-9.66,;10.72,-8.77,;12.26,-8.77,;13,-7.44,;12.26,-6.1,;10.72,-6.1,;9.92,-7.44,;8.31,-12.07,;6.98,-12.83,;7.75,-14.19,;6.21,-11.49,;5.63,-13.61,;4.3,-12.84,;4.3,-11.3,;2.97,-10.53,;1.64,-11.3,;1.64,-12.86,;2.97,-13.61,;16.41,-9.22,;15.85,-7.85,)|
Show InChI InChI=1S/C28H38N4O4S/c29-24-15-13-22(14-16-24)19-30-27(33)26-12-7-17-32(26)28(34)25(18-21-8-3-1-4-9-21)31-37(35,36)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,31H,7,12-20,29H2,(H,30,33)/t22?,24?,25-,26+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50157515
PNG
(4'-{(R)-1-[4-chloro-3-(2-cyano-acetylamino)-pyridi...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(cc1)[C@@H](C)Nc1nccc(Cl)c1NC(=O)CC#N |r|
Show InChI InChI=1S/C24H20ClFN4O3/c1-14(29-23-22(18(25)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24(32)33-2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expresed in CHO cells


J Med Chem 47: 6439-42 (2004)


Article DOI: 10.1021/jm049394l
BindingDB Entry DOI: 10.7270/Q22B8XHM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091717
PNG
((S)-4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-...)
Show SMILES COCC1=C([C@@H](N(C(=O)N[C@@H]2CC[C@@H](C2)N2CCC(CC2)c2ccccn2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |t:3|
Show InChI InChI=1S/C30H35F2N5O5/c1-41-17-25-26(28(38)42-2)27(19-6-9-22(31)23(32)15-19)37(30(40)35-25)29(39)34-20-7-8-21(16-20)36-13-10-18(11-14-36)24-5-3-4-12-33-24/h3-6,9,12,15,18,20-21,27H,7-8,10-11,13-14,16-17H2,1-2H3,(H,34,39)(H,35,40)/t20-,21+,27+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 10: 1917-20 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0NWK
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50210360
PNG
(CHEMBL234096 | N-(2-((4-cyano-4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1C(F)(F)F |(-8.05,-29.89,;-6.71,-30.66,;-5.95,-29.33,;-7.48,-31.99,;-5.38,-31.43,;-5.38,-32.96,;-6.71,-33.73,;-4.06,-33.75,;-4.05,-35.29,;-5.39,-36.06,;-5.39,-37.6,;-4.05,-38.36,;-2.73,-37.6,;-2.73,-36.06,;-1.41,-35.27,;-.08,-34.5,;1.27,-35.25,;1.28,-36.8,;2.61,-37.57,;3.96,-36.77,;3.94,-35.22,;2.59,-34.47,;5.36,-36.1,;6.75,-35.44,;4.51,-38.19,;6.05,-38.2,;6.81,-39.54,;6.03,-40.87,;4.48,-40.86,;3.73,-39.52,;2.19,-39.5,;.65,-39.51,;2.13,-37.97,;2.26,-41.04,)|
Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)12-19(34)33-18-6-3-11-31-20(18)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-5-17(16)23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34)
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0.400n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Binding affinity at human bradykinin B1 receptor


Bioorg Med Chem Lett 17: 3006-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.059
BindingDB Entry DOI: 10.7270/Q29C6X4F
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090037
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C28H31F2N5O3/c1-38-17-24-25(26(34-28(37)33-24)19-7-8-22(29)23(30)15-19)27(36)32-11-4-12-35-13-9-18(10-14-35)21-6-3-2-5-20(21)16-31/h2-3,5-8,15,18,25-26H,4,9-14,17H2,1H3,(H,32,36)(H,34,37)/t25?,26-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.


J Med Chem 43: 2703-18 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8DTM
More data for this
Ligand-Target Pair
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