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Compile Data Set for Download or QSAR

Found 408 hits with Last Name = 'lem' 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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118719
PNG
(7-Amino-3-{[1-(2-amino-3-cyclohexyl-propionyl)-pyr...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(O)=O
Show InChI InChI=1S/C21H36N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118730
PNG
(7-Amino-3-(2-{[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CCCC1)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C25H42N4O7/c26-13-7-6-12-19(23(33)25(35)36)28-21(30)16-29(18-10-4-5-11-18)24(34)20(27-15-22(31)32)14-17-8-2-1-3-9-17/h17-20,27H,1-16,26H2,(H,28,30)(H,31,32)(H,35,36)/t19-,20+/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118739
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C23H38N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h15-18,25H,1-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118728
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C24H40N4O7/c25-12-6-4-10-17(21(31)24(34)35)27-22(32)19-11-5-7-13-28(19)23(33)18(26-15-20(29)30)14-16-8-2-1-3-9-16/h16-19,26H,1-15,25H2,(H,27,32)(H,29,30)(H,34,35)/t17-,18+,19-/m0/s1
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0.290n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118732
PNG
(1-(2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N7O3S/c24-16(14-15-6-2-1-3-7-15)22(33)30-12-5-9-18(30)20(32)29-17(8-4-10-28-23(25)26)19(31)21-27-11-13-34-21/h1-3,6-7,11,13,16-18H,4-5,8-10,12,14,24H2,(H,29,32)(H4,25,26,28)
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0.300n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118729
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C23H36N4O7/c24-11-5-4-9-16(20(30)23(33)34)26-21(31)18-10-6-12-27(18)22(32)17(25-14-19(28)29)13-15-7-2-1-3-8-15/h6,10,15-18,25H,1-5,7-9,11-14,24H2,(H,26,31)(H,28,29)(H,33,34)/t16-,17+,18-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118731
PNG
((2-{2-[5-Amino-1-(oxazole-2-carbonyl)-pentylcarbam...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)c1ncco1
Show InChI InChI=1S/C25H39N5O6/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118735
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C22H36N4O7/c23-10-5-4-8-15(19(29)22(32)33)25-20(30)17-9-11-26(17)21(31)16(24-13-18(27)28)12-14-6-2-1-3-7-14/h14-17,24H,1-13,23H2,(H,25,30)(H,27,28)(H,32,33)/t15-,16+,17-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313242
PNG
(CHEMBL1076603 | [Sar1,Bpa3]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C60H75N13O11/c1-4-36(2)51(57(81)70-47(32-42-33-64-35-66-42)58(82)73-28-12-18-49(73)56(80)71-48(59(83)84)31-37-13-7-5-8-14-37)72-55(79)46(30-39-21-25-43(74)26-22-39)69-54(78)45(29-38-19-23-41(24-20-38)52(76)40-15-9-6-10-16-40)68-53(77)44(67-50(75)34-63-3)17-11-27-65-60(61)62/h5-10,13-16,19-26,33,35-36,44-49,51,63,74H,4,11-12,17-18,27-32,34H2,1-3H3,(H,64,66)(H,67,75)(H,68,77)(H,69,78)(H,70,81)(H,71,80)(H,72,79)(H,83,84)(H4,61,62,65)/t36-,44-,45-,46-,47-,48-,49-,51-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313242
PNG
(CHEMBL1076603 | [Sar1,Bpa3]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C60H75N13O11/c1-4-36(2)51(57(81)70-47(32-42-33-64-35-66-42)58(82)73-28-12-18-49(73)56(80)71-48(59(83)84)31-37-13-7-5-8-14-37)72-55(79)46(30-39-21-25-43(74)26-22-39)69-54(78)45(29-38-19-23-41(24-20-38)52(76)40-15-9-6-10-16-40)68-53(77)44(67-50(75)34-63-3)17-11-27-65-60(61)62/h5-10,13-16,19-26,33,35-36,44-49,51,63,74H,4,11-12,17-18,27-32,34H2,1-3H3,(H,64,66)(H,67,75)(H,68,77)(H,69,78)(H,70,81)(H,71,80)(H,72,79)(H,83,84)(H4,61,62,65)/t36-,44-,45-,46-,47-,48-,49-,51-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313247
PNG
(CHEMBL1076632 | [Sar1,Bpa8]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C56H75N13O11/c1-6-33(4)47(68-50(74)41(26-35-18-22-39(70)23-19-35)64-52(76)46(32(2)3)67-49(73)40(63-45(71)30-59-5)14-10-24-61-56(57)58)53(77)65-42(28-38-29-60-31-62-38)54(78)69-25-11-15-44(69)51(75)66-43(55(79)80)27-34-16-20-37(21-17-34)48(72)36-12-8-7-9-13-36/h7-9,12-13,16-23,29,31-33,40-44,46-47,59,70H,6,10-11,14-15,24-28,30H2,1-5H3,(H,60,62)(H,63,71)(H,64,76)(H,65,77)(H,66,75)(H,67,73)(H,68,74)(H,79,80)(H4,57,58,61)/t33-,40-,41-,42-,43-,44-,46-,47-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313247
PNG
(CHEMBL1076632 | [Sar1,Bpa8]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C56H75N13O11/c1-6-33(4)47(68-50(74)41(26-35-18-22-39(70)23-19-35)64-52(76)46(32(2)3)67-49(73)40(63-45(71)30-59-5)14-10-24-61-56(57)58)53(77)65-42(28-38-29-60-31-62-38)54(78)69-25-11-15-44(69)51(75)66-43(55(79)80)27-34-16-20-37(21-17-34)48(72)36-12-8-7-9-13-36/h7-9,12-13,16-23,29,31-33,40-44,46-47,59,70H,6,10-11,14-15,24-28,30H2,1-5H3,(H,60,62)(H,63,71)(H,64,76)(H,65,77)(H,66,75)(H,67,73)(H,68,74)(H,79,80)(H4,57,58,61)/t33-,40-,41-,42-,43-,44-,46-,47-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118738
PNG
(7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexy...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(O)=O
Show InChI InChI=1S/C27H44N4O7/c28-13-7-6-11-19(24(34)27(37)38)30-25(35)22-15-18-10-4-5-12-21(18)31(22)26(36)20(29-16-23(32)33)14-17-8-2-1-3-9-17/h17-22,29H,1-16,28H2,(H,30,35)(H,32,33)(H,37,38)/t18?,19-,20+,21?,22-/m0/s1
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0.820n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118718
PNG
(CHEMBL343804 | {2-[2-(5-Amino-1-phenethylaminooxal...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C31H47N5O6/c32-17-8-7-14-24(28(39)30(41)33-18-16-22-10-3-1-4-11-22)35-29(40)26-15-9-19-36(26)31(42)25(34-21-27(37)38)20-23-12-5-2-6-13-23/h1,3-4,10-11,23-26,34H,2,5-9,12-21,32H2,(H,33,41)(H,35,40)(H,37,38)/t24-,25+,26-/m0/s1
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0.840n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313240
PNG
(CHEMBL1076633 | [Sar1,Tdf8]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C51H70F3N15O10/c1-6-28(4)41(66-43(73)35(21-30-13-17-33(70)18-14-30)62-45(75)40(27(2)3)65-42(72)34(61-39(71)25-57-5)9-7-19-59-49(55)56)46(76)63-36(23-32-24-58-26-60-32)47(77)69-20-8-10-38(69)44(74)64-37(48(78)79)22-29-11-15-31(16-12-29)50(67-68-50)51(52,53)54/h11-18,24,26-28,34-38,40-41,57,70H,6-10,19-23,25H2,1-5H3,(H,58,60)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,78,79)(H4,55,56,59)/t28-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313240
PNG
(CHEMBL1076633 | [Sar1,Tdf8]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C51H70F3N15O10/c1-6-28(4)41(66-43(73)35(21-30-13-17-33(70)18-14-30)62-45(75)40(27(2)3)65-42(72)34(61-39(71)25-57-5)9-7-19-59-49(55)56)46(76)63-36(23-32-24-58-26-60-32)47(77)69-20-8-10-38(69)44(74)64-37(48(78)79)22-29-11-15-31(16-12-29)50(67-68-50)51(52,53)54/h11-18,24,26-28,34-38,40-41,57,70H,6-10,19-23,25H2,1-5H3,(H,58,60)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,78,79)(H4,55,56,59)/t28-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118723
PNG
(CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
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1n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50007400
PNG
(4-Phenyl-1-(4-phenyl-butyl)-piperidine | 4-Phenyl-...)
Show SMILES C(CCc1ccccc1)CN1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C21H27N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-13,21H,7-8,11,14-18H2
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1n/an/an/an/an/an/an/an/a



New York University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]-haloperidol in the presence of 25 nM unlabeled spiperone


J Med Chem 36: 3923-8 (1994)


Article DOI: 10.1021/jm00076a021
BindingDB Entry DOI: 10.7270/Q2H13122
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118727
PNG
(2-((R)-1-((S)-2-(((S)-7-amino-1-isopropoxy-1,2-dio...)
Show SMILES CC(C)OC(=O)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O
Show InChI InChI=1S/C26H44N4O7/c1-17(2)37-26(36)23(33)19(11-6-7-13-27)29-24(34)21-12-8-14-30(21)25(35)20(28-16-22(31)32)15-18-9-4-3-5-10-18/h17-21,28H,3-16,27H2,1-2H3,(H,29,34)(H,31,32)/t19-,20+,21-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313241
PNG
(CHEMBL1076604 | [Sar1,Tdf3]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C55H70F3N15O10/c1-4-31(2)45(50(80)68-41(27-36-28-62-30-64-36)51(81)73-23-9-13-43(73)49(79)69-42(52(82)83)26-32-10-6-5-7-11-32)70-48(78)40(25-34-16-20-37(74)21-17-34)67-47(77)39(24-33-14-18-35(19-15-33)54(71-72-54)55(56,57)58)66-46(76)38(65-44(75)29-61-3)12-8-22-63-53(59)60/h5-7,10-11,14-21,28,30-31,38-43,45,61,74H,4,8-9,12-13,22-27,29H2,1-3H3,(H,62,64)(H,65,75)(H,66,76)(H,67,77)(H,68,80)(H,69,79)(H,70,78)(H,82,83)(H4,59,60,63)/t31-,38-,39-,40-,41-,42-,43-,45-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313241
PNG
(CHEMBL1076604 | [Sar1,Tdf3]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C55H70F3N15O10/c1-4-31(2)45(50(80)68-41(27-36-28-62-30-64-36)51(81)73-23-9-13-43(73)49(79)69-42(52(82)83)26-32-10-6-5-7-11-32)70-48(78)40(25-34-16-20-37(74)21-17-34)67-47(77)39(24-33-14-18-35(19-15-33)54(71-72-54)55(56,57)58)66-46(76)38(65-44(75)29-61-3)12-8-22-63-53(59)60/h5-7,10-11,14-21,28,30-31,38-43,45,61,74H,4,8-9,12-13,22-27,29H2,1-3H3,(H,62,64)(H,65,75)(H,66,76)(H,67,77)(H,68,80)(H,69,79)(H,70,78)(H,82,83)(H4,59,60,63)/t31-,38-,39-,40-,41-,42-,43-,45-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118720
PNG
(7-Amino-3-{[1-(2-amino-3-phenyl-propionyl)-pyrroli...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C21H30N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h1-3,7-8,15-17H,4-6,9-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
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2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118717
PNG
((S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-y...)
Show SMILES CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nccs1
Show InChI InChI=1S/C25H41N5O5S2/c1-2-37(34,35)29-20(17-18-9-4-3-5-10-18)25(33)30-15-8-12-21(30)23(32)28-19(11-6-7-13-26)22(31)24-27-14-16-36-24/h14,16,18-21,29H,2-13,15,17,26H2,1H3,(H,28,32)/t19-,20+,21-/m0/s1
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2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118737
PNG
((2-{2-[5-Amino-1-(thiazole-2-carbonyl)-pentylcarba...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)c1nccs1
Show InChI InChI=1S/C25H39N5O5S/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118721
PNG
((S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-y...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h12,14,16-19H,1-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50002245
PNG
(4-[2-(1-Cyclopropylmethyl-piperidin-4-yl)-acetyl]-...)
Show SMILES O=C(CC1CCN(CC2CC2)CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C18H22N2O/c19-12-15-3-5-17(6-4-15)18(21)11-14-7-9-20(10-8-14)13-16-1-2-16/h3-6,14,16H,1-2,7-11,13H2
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10n/an/an/an/an/an/an/an/a



New York University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]- haloperidol


J Med Chem 36: 3923-8 (1994)


Article DOI: 10.1021/jm00076a021
BindingDB Entry DOI: 10.7270/Q2H13122
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50002218
PNG
(2-(1-Cyclopropylmethyl-piperidin-4-yl)-1-(4-fluoro...)
Show SMILES Fc1ccc(cc1)C(=O)CC1CCN(CC2CC2)CC1
Show InChI InChI=1S/C17H22FNO/c18-16-5-3-15(4-6-16)17(20)11-13-7-9-19(10-8-13)12-14-1-2-14/h3-6,13-14H,1-2,7-12H2
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10n/an/an/an/an/an/an/an/a



New York University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]- haloperidol


J Med Chem 36: 3923-8 (1994)


Article DOI: 10.1021/jm00076a021
BindingDB Entry DOI: 10.7270/Q2H13122
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118722
PNG
(2-Amino-N-{[5-amino-1-(thiazole-2-carbonyl)-pentyl...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C23H37N5O3S/c24-11-5-4-8-19(21(30)22-26-12-13-32-22)27-20(29)15-28(17-9-10-17)23(31)18(25)14-16-6-2-1-3-7-16/h12-13,16-19H,1-11,14-15,24-25H2,(H,27,29)/t18-,19+/m1/s1
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13n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118725
PNG
(7-Amino-3-{[1-(3-carboxy-2-phenylmethanesulfonylam...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NS(=O)(=O)Cc1ccccc1)C(=O)C(O)=O
Show InChI InChI=1S/C23H32N4O9S/c24-11-5-4-9-16(20(30)23(33)34)25-21(31)18-10-6-12-27(18)22(32)17(13-19(28)29)26-37(35,36)14-15-7-2-1-3-8-15/h1-3,7-8,16-18,26H,4-6,9-14,24H2,(H,25,31)(H,28,29)(H,33,34)/t16-,17-,18-/m0/s1
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15n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313244
PNG
(CHEMBL1076601 | [Sar1,Bpa2]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C59H72N10O11/c1-6-36(4)51(57(77)65-46(31-42-32-61-34-62-42)58(78)69-27-13-18-48(69)55(75)66-47(59(79)80)30-37-14-9-7-10-15-37)68-54(74)45(29-39-21-25-43(70)26-22-39)64-56(76)50(35(2)3)67-53(73)44(63-49(71)33-60-5)28-38-19-23-41(24-20-38)52(72)40-16-11-8-12-17-40/h7-12,14-17,19-26,32,34-36,44-48,50-51,60,70H,6,13,18,27-31,33H2,1-5H3,(H,61,62)(H,63,71)(H,64,76)(H,65,77)(H,66,75)(H,67,73)(H,68,74)(H,79,80)/t36-,44-,45-,46-,47-,48-,50-,51-/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313244
PNG
(CHEMBL1076601 | [Sar1,Bpa2]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C59H72N10O11/c1-6-36(4)51(57(77)65-46(31-42-32-61-34-62-42)58(78)69-27-13-18-48(69)55(75)66-47(59(79)80)30-37-14-9-7-10-15-37)68-54(74)45(29-39-21-25-43(70)26-22-39)64-56(76)50(35(2)3)67-53(73)44(63-49(71)33-60-5)28-38-19-23-41(24-20-38)52(72)40-16-11-8-12-17-40/h7-12,14-17,19-26,32,34-36,44-48,50-51,60,70H,6,13,18,27-31,33H2,1-5H3,(H,61,62)(H,63,71)(H,64,76)(H,65,77)(H,66,75)(H,67,73)(H,68,74)(H,79,80)/t36-,44-,45-,46-,47-,48-,50-,51-/m0/s1
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18.3n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
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19n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313246
PNG
(CHEMBL1076612 | [Bpa1]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C62H79N13O11/c1-5-37(4)52(59(83)71-48(33-43-34-66-35-68-43)60(84)75-29-13-19-50(75)57(81)72-49(61(85)86)32-38-14-8-6-9-15-38)74-56(80)47(31-40-22-26-44(76)27-23-40)70-58(82)51(36(2)3)73-55(79)46(18-12-28-67-62(64)65)69-54(78)45(63)30-39-20-24-42(25-21-39)53(77)41-16-10-7-11-17-41/h6-11,14-17,20-27,34-37,45-52,76H,5,12-13,18-19,28-33,63H2,1-4H3,(H,66,68)(H,69,78)(H,70,82)(H,71,83)(H,72,81)(H,73,79)(H,74,80)(H,85,86)(H4,64,65,67)/t37-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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19.4n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313246
PNG
(CHEMBL1076612 | [Bpa1]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C62H79N13O11/c1-5-37(4)52(59(83)71-48(33-43-34-66-35-68-43)60(84)75-29-13-19-50(75)57(81)72-49(61(85)86)32-38-14-8-6-9-15-38)74-56(80)47(31-40-22-26-44(76)27-23-40)70-58(82)51(36(2)3)73-55(79)46(18-12-28-67-62(64)65)69-54(78)45(63)30-39-20-24-42(25-21-39)53(77)41-16-10-7-11-17-41/h6-11,14-17,20-27,34-37,45-52,76H,5,12-13,18-19,28-33,63H2,1-4H3,(H,66,68)(H,69,78)(H,70,82)(H,71,83)(H,72,81)(H,73,79)(H,74,80)(H,85,86)(H4,64,65,67)/t37-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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19.4n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313243
PNG
(CHEMBL1076602 | [Sar1,Tdf2]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C54H67F3N12O10/c1-6-31(4)45(50(76)63-40(26-36-27-59-29-60-36)51(77)69-22-10-13-42(69)48(74)64-41(52(78)79)25-32-11-8-7-9-12-32)66-47(73)39(24-34-16-20-37(70)21-17-34)62-49(75)44(30(2)3)65-46(72)38(61-43(71)28-58-5)23-33-14-18-35(19-15-33)53(67-68-53)54(55,56)57/h7-9,11-12,14-21,27,29-31,38-42,44-45,58,70H,6,10,13,22-26,28H2,1-5H3,(H,59,60)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,78,79)/t31-,38-,39-,40-,41-,42-,44-,45-/m0/s1
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24.7n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313243
PNG
(CHEMBL1076602 | [Sar1,Tdf2]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C54H67F3N12O10/c1-6-31(4)45(50(76)63-40(26-36-27-59-29-60-36)51(77)69-22-10-13-42(69)48(74)64-41(52(78)79)25-32-11-8-7-9-12-32)66-47(73)39(24-34-16-20-37(70)21-17-34)62-49(75)44(30(2)3)65-46(72)38(61-43(71)28-58-5)23-33-14-18-35(19-15-33)53(67-68-53)54(55,56)57/h7-9,11-12,14-21,27,29-31,38-42,44-45,58,70H,6,10,13,22-26,28H2,1-5H3,(H,59,60)(H,61,71)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,78,79)/t31-,38-,39-,40-,41-,42-,44-,45-/m0/s1
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24.7n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313245
PNG
(CHEMBL1076613 | [Tdf1]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C1(N=N1)C(F)(F)F)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C57H74F3N15O10/c1-5-32(4)46(52(82)69-42(28-37-29-64-30-66-37)53(83)75-24-10-14-44(75)50(80)70-43(54(84)85)27-33-11-7-6-8-12-33)72-49(79)41(26-35-17-21-38(76)22-18-35)68-51(81)45(31(2)3)71-48(78)40(13-9-23-65-55(62)63)67-47(77)39(61)25-34-15-19-36(20-16-34)56(73-74-56)57(58,59)60/h6-8,11-12,15-22,29-32,39-46,76H,5,9-10,13-14,23-28,61H2,1-4H3,(H,64,66)(H,67,77)(H,68,81)(H,69,82)(H,70,80)(H,71,78)(H,72,79)(H,84,85)(H4,62,63,65)/t32-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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26.4n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50313245
PNG
(CHEMBL1076613 | [Tdf1]AngII)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C1(N=N1)C(F)(F)F)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C57H74F3N15O10/c1-5-32(4)46(52(82)69-42(28-37-29-64-30-66-37)53(83)75-24-10-14-44(75)50(80)70-43(54(84)85)27-33-11-7-6-8-12-33)72-49(79)41(26-35-17-21-38(76)22-18-35)68-51(81)45(31(2)3)71-48(78)40(13-9-23-65-55(62)63)67-47(77)39(61)25-34-15-19-36(20-16-34)56(73-74-56)57(58,59)60/h6-8,11-12,15-22,29-32,39-46,76H,5,9-10,13-14,23-28,61H2,1-4H3,(H,64,66)(H,67,77)(H,68,81)(H,69,82)(H,70,80)(H,71,78)(H,72,79)(H,84,85)(H4,62,63,65)/t32-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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26.4n/an/an/an/an/an/an/an/a



Universite de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting


J Med Chem 53: 2063-75 (2010)


Article DOI: 10.1021/jm9015747
BindingDB Entry DOI: 10.7270/Q2XD11TP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118734
PNG
(6-Amino-2-[2-(5-{[1-(2-amino-3-phenyl-propionyl)-p...)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H55N9O7/c39-20-8-7-15-29(37(53)54)46-34(50)30(24-26-13-5-2-6-14-26)44-33(49)19-18-32(48)28(16-9-21-43-38(41)42)45-35(51)31-17-10-22-47(31)36(52)27(40)23-25-11-3-1-4-12-25/h1-6,11-14,27-31H,7-10,15-24,39-40H2,(H,44,49)(H,45,51)(H,46,50)(H,53,54)(H4,41,42,43)/t27-,28+,29+,30+,31+/m1/s1
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28n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86564
PNG
(Azanium analog, 56)
Show SMILES CC(C)(CO)[NH2+]Cc1ccc(o1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C15H17Cl2NO2/c1-15(2,9-19)18-8-13-3-4-14(20-13)10-5-11(16)7-12(17)6-10/h3-7,18-19H,8-9H2,1-2H3/p+1
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80 -40.1n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86569
PNG
(Azanium analog, 61)
Show SMILES CC[NH2+]Cc1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C13H13Cl2NO/c1-2-16-8-10-4-6-13(17-10)11-7-9(14)3-5-12(11)15/h3-7,16H,2,8H2,1H3/p+1
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100 -39.6n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86568
PNG
(Azanium analog, 60)
Show SMILES C[C@H](O)C[NH2+]Cc1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C14H15Cl2NO2/c1-9(18)7-17-8-11-3-5-14(19-11)12-6-10(15)2-4-13(12)16/h2-6,9,17-18H,7-8H2,1H3/p+1/t9-/m0/s1
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100 -39.6n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86570
PNG
(Azanium analog, 62)
Show SMILES CC(C)[NH2+]Cc1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C14H15Cl2NO/c1-9(2)17-8-11-4-6-14(18-11)12-7-10(15)3-5-13(12)16/h3-7,9,17H,8H2,1-2H3/p+1
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100 -39.6n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118724
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C23H31N5O3S/c24-11-5-4-9-18(20(29)22-26-12-14-32-22)27-21(30)19-10-6-13-28(19)23(31)17(25)15-16-7-2-1-3-8-16/h1-3,7-8,12,14,17-19H,4-6,9-11,13,15,24-25H2,(H,27,30)/t17-,18+,19+/m1/s1
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146n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


Article DOI: 10.1021/jm011110z
BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86552
PNG
(Piperidin-1-ium analog, 4)
Show SMILES O[C@@H](C[NH+]1CCN(CC1)c1nsc2ccccc12)c1cccs1
Show InChI InChI=1S/C17H19N3OS2/c21-14(16-6-3-11-22-16)12-19-7-9-20(10-8-19)17-13-4-1-2-5-15(13)23-18-17/h1-6,11,14,21H,7-10,12H2/p+1/t14-/m0/s1
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200 -37.9n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86561
PNG
(Azanium analog, 53)
Show SMILES OCC[NH2+]Cc1ccc(o1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H13Cl2NO2/c14-10-5-9(6-11(15)7-10)13-2-1-12(18-13)8-16-3-4-17/h1-2,5-7,16-17H,3-4,8H2/p+1
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200 -37.9n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86562
PNG
(Azanium analog, 54)
Show SMILES COCC[NH2+]Cc1ccc(o1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H15Cl2NO2/c1-18-5-4-17-9-13-2-3-14(19-13)10-6-11(15)8-12(16)7-10/h2-3,6-8,17H,4-5,9H2,1H3/p+1
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UniChem

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Article
PubMed
200 -37.9n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM86563
PNG
(Azanium analog, 55)
Show SMILES C[NH2+]Cc1ccc(o1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C12H11Cl2NO/c1-15-7-11-2-3-12(16-11)8-4-9(13)6-10(14)5-8/h2-6,15H,7H2,1H3/p+1
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UniChem

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Article
PubMed
200 -37.9n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM86562
PNG
(Azanium analog, 54)
Show SMILES COCC[NH2+]Cc1ccc(o1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H15Cl2NO2/c1-18-5-4-17-9-13-2-3-14(19-13)10-6-11(15)8-12(16)7-10/h2-3,6-8,17H,4-5,9H2,1H3/p+1
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PC cid
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UniChem

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Article
PubMed
200 -37.9n/an/an/an/an/a7.422



University of California San Francisco



Assay Description
Affinities for D3-dopaminergic, D2-dopaminergic and beta2-adrenergic receptors were determined by radioligand competition binding at the National Ins...


Nat Chem Biol 7: 769-78 (2011)


Article DOI: 10.1038/nchembio.662
BindingDB Entry DOI: 10.7270/Q2TM78P6
More data for this
Ligand-Target Pair
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