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Compile Data Set for Download or QSAR

Found 61550 hits with Last Name = 'de' and Initial = 's'   
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))
BDBM50292202
PNG
(CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N
Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)
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0.00100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096105
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H17F3N8O3S/c23-22(24,25)18-9-16(33(32-18)14-5-3-4-12(8-14)19(26)27)20(34)31-21-29-10-13(11-30-21)15-6-1-2-7-17(15)37(28,35)36/h1-11H,(H3,26,27)(H2,28,35,36)(H,29,30,31,34)
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0.00100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50292203
PNG
(CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1
Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)/b30-21+
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0.00200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma


Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50180775
PNG
(CHEMBL386763 | FV-Aib-TDVGPFAF | [Aib29,Asp31,Pro3...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1/C59H81N11O15/c1-32(2)46(67-52(78)41(30-45(73)74)64-55(81)48(35(6)71)68-58(85)59(7,8)69-56(82)47(33(3)4)66-50(76)39(60)27-36-19-12-9-13-20-36)54(80)61-31-44(72)70-26-18-25-43(70)53(79)63-40(28-37-21-14-10-15-22-37)51(77)62-34(5)49(75)65-42(57(83)84)29-38-23-16-11-17-24-38/h9-17,19-24,32-35,39-43,46-48,71H,18,25-31,60H2,1-8H3,(H,61,80)(H,62,77)(H,63,79)(H,64,81)(H,65,75)(H,66,76)(H,67,78)(H,68,85)(H,69,82)(H,73,74)(H,83,84)/t34-,35+,39-,40-,41-,42-,43-,46-,47-,48-/s2
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0.00200n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
BET bromodomain 3(2) (BRD3(2))


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.00270n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.00430n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096099
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00500n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50180778
PNG
(CHEMBL2371891 | FV-Hyp-TDVGPFAF)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C60H81N11O16/c1-32(2)48(57(83)62-30-46(74)70-24-16-23-44(70)55(81)64-41(26-37-19-12-8-13-20-37)53(79)63-34(5)51(77)66-43(60(86)87)27-38-21-14-9-15-22-38)67-54(80)42(29-47(75)76)65-58(84)50(35(6)72)69-56(82)45-28-39(73)31-71(45)59(85)49(33(3)4)68-52(78)40(61)25-36-17-10-7-11-18-36/h7-15,17-22,32-35,39-45,48-50,72-73H,16,23-31,61H2,1-6H3,(H,62,83)(H,63,79)(H,64,81)(H,65,84)(H,66,77)(H,67,80)(H,68,78)(H,69,82)(H,75,76)(H,86,87)/t34-,35+,39+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
BET bromodomain 2(2) (BRD2(2))


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.00690n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096101
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cn2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H21N7O3S/c1-14-11-19(30(29-14)17-6-4-5-15(12-17)22(24)25)23(31)28-21-10-9-16(13-27-21)18-7-2-3-8-20(18)34(26,32)33/h2-13H,1H3,(H3,24,25)(H2,26,32,33)(H,27,28,31)
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0.00700n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
BET bromodomain 4 (BRD4)


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.00780n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096110
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)cc1
Show InChI InChI=1S/C25H20F3N5O3S/c1-37(35,36)21-8-3-2-7-19(21)15-9-11-17(12-10-15)31-24(34)20-14-22(25(26,27)28)32-33(20)18-6-4-5-16(13-18)23(29)30/h2-14H,1H3,(H3,29,30)(H,31,34)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096091
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096085
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096108
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
BET bromodomain 2(1,2) (BRD2(1,2))


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.0100n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36647
PNG
(3-Aminoindazole, 2)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc([NH-])c5c4)C3=O)cc12
Show InChI InChI=1/C35H35N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H5-,36,37,38,39,40,41)/q-1/t29-,30-,31+,32+/s2
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0.0100n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36648
PNG
(3-alkylaminoindazole cyclic urea, (H))
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(N)c5c4)C3=O)cc12
Show InChI InChI=1/C35H36N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H3,36,38,40)(H3,37,39,41)/t29-,30-,31+,32+/s2
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<0.0100n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50343133
PNG
(1-(3-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)N[n+]1ccccc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C17H13N9O2/c1-24-10-11-13(21-24)19-16(20-17(27)23-25-7-3-2-4-8-25)26-15(11)18-14(22-26)12-6-5-9-28-12/h2-10H,1H3,(H-,19,20,21,23,27)/p+1
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0.0100n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A3 receptor


Bioorg Med Chem Lett 21: 2898-905 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.073
BindingDB Entry DOI: 10.7270/Q2VH5P5Z
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096098
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.0100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
HTR4


(GUINEA PIG)
BDBM82505
PNG
(CAS_121881 | NSC_121881 | SB204070)
Show SMILES CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1
Show InChI InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
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0.0100n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




FASEB J 10: 1398-407 (1996)


Article DOI: 10.1096/fasebj.10.12.8903510
BindingDB Entry DOI: 10.7270/Q2TQ602G
More data for this
Ligand-Target Pair
BET bromodomain 4(1,2) (BRD4(1,2))


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.0120n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
BET bromodomain 3(1,2) (BRD3(1,2))


(Homo sapiens (Human))
BDBM205453
PNG
(MTI (35))
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/s2
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0.0120n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human Coagulation factor X


J Med Chem 46: 5298-315 (2003)


Article DOI: 10.1021/jm030212h
BindingDB Entry DOI: 10.7270/Q2ZW1MP2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130 -61.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 14: 5263-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.034
BindingDB Entry DOI: 10.7270/Q2TH8JX0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130 -61.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...


J Med Chem 46: 4405-18 (2003)


Article DOI: 10.1021/jm020578e
BindingDB Entry DOI: 10.7270/Q2TT4P78
More data for this
Ligand-Target Pair
BET bromodomain 2(1) (BRD2(1))


(Homo sapiens (Human))
BDBM205431
PNG
((6S+2S)-PEG1 (7))
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/s2
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0.0140n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096111
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H19F3N6O3S/c25-24(26,27)21-13-19(33(32-21)17-5-3-4-15(12-17)22(28)29)23(34)31-16-10-8-14(9-11-16)18-6-1-2-7-20(18)37(30,35)36/h1-13H,(H3,28,29)(H,31,34)(H2,30,35,36)
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0.0150n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36656
PNG
(Cyclobutylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CCC4)C3=O)cc12
Show InChI InChI=1/C32H37N5O3/c33-31-25-16-24(14-15-26(25)34-35-31)20-37-28(18-22-10-5-2-6-11-22)30(39)29(38)27(17-21-8-3-1-4-9-21)36(32(37)40)19-23-12-7-13-23/h1-6,8-11,14-16,23,27-30,38-39H,7,12-13,17-20H2,(H3,33,34,35)/t27-,28-,29+,30+/s2
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0.0160n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50368742
PNG
(CHEMBL1169525)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC2CCCC1N2Cc1ccc(F)cc1
Show InChI InChI=1/C22H25ClFN3O2/c1-29-21-11-18(25)17(23)10-16(21)22(28)26-19-9-15-3-2-4-20(19)27(15)12-13-5-7-14(24)8-6-13/h5-8,10-11,15,19-20H,2-4,9,12,25H2,1H3,(H,26,28)/t15?,19-,20?/s2
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0.0170n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue


J Med Chem 36: 3707-20 (1994)


Article DOI: 10.1021/jm00075a028
BindingDB Entry DOI: 10.7270/Q2MK6DH1
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM161
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
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0.0180n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36649
PNG
(3-alkylaminoindazole cyclic urea, (Me))
Show SMILES CNc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(NC)c5c4)C3=O)cc12
Show InChI InChI=1/C37H40N8O3/c1-38-35-27-17-25(13-15-29(27)40-42-35)21-44-31(19-23-9-5-3-6-10-23)33(46)34(47)32(20-24-11-7-4-8-12-24)45(37(44)48)22-26-14-16-30-28(18-26)36(39-2)43-41-30/h3-18,31-34,46-47H,19-22H2,1-2H3,(H2,38,40,42)(H2,39,41,43)/t31-,32-,33+,34+/s2
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0.0180n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Rattus norvegicus)
BDBM50163573
PNG
((R)-3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2...)
Show SMILES Oc1c2CN([C@@H](c2nc2ccccc12)c1ccc2OCCc2c1)c1ncc(cn1)-c1ccccn1
Show InChI InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34)/t26-/m1/s1
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0.0190n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells


J Med Chem 48: 2126-33 (2005)


Article DOI: 10.1021/jm0401098
BindingDB Entry DOI: 10.7270/Q2WH2QR5
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123058
PNG
(2-(3,5-dichloro-4-(4-hydroxy-3-(piperidin-1-ylsulf...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C20H18Cl2N4O6S/c21-14-8-12(26-20(29)24-18(28)11-23-26)9-15(22)19(14)32-13-4-5-16(27)17(10-13)33(30,31)25-6-2-1-3-7-25/h4-5,8-11,27H,1-3,6-7H2,(H,24,28,29)
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0.0200n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


Article DOI: 10.1016/s0960-894x(02)00947-2
BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50042730
PNG
(4-Amino-5-chloro-N-[5-(4-fluoro-benzyl)-octahydro-...)
Show SMILES COc1cc(Br)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
Show InChI InChI=1/C24H28BrFN2O3/c1-30-22-11-16(25)10-21(23(22)31-2)24(29)27-18-12-19-4-3-5-20(13-18)28(19)14-15-6-8-17(26)9-7-15/h6-11,18-20H,3-5,12-14H2,1-2H3,(H,27,29)
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0.0200n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue


J Med Chem 36: 3707-20 (1994)


Article DOI: 10.1021/jm00075a028
BindingDB Entry DOI: 10.7270/Q2MK6DH1
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Rattus norvegicus)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in Han/Wistar rat brain using Suc-Gly-Pro-AMC substrate incubated for 60 mins


J Med Chem 59: 4221-34 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01296
BindingDB Entry DOI: 10.7270/Q2Z89FBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50062162
PNG
(CHEMBL264010 | FVPTDVGPFAF)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C60H81N11O15/c1-33(2)48(67-54(79)42(31-47(74)75)65-58(83)50(36(6)72)69-56(81)45-25-17-27-71(45)59(84)49(34(3)4)68-52(77)40(61)28-37-18-10-7-11-19-37)57(82)62-32-46(73)70-26-16-24-44(70)55(80)64-41(29-38-20-12-8-13-21-38)53(78)63-35(5)51(76)66-43(60(85)86)30-39-22-14-9-15-23-39/h7-15,18-23,33-36,40-45,48-50,72H,16-17,24-32,61H2,1-6H3,(H,62,82)(H,63,78)(H,64,80)(H,65,83)(H,66,76)(H,67,79)(H,68,77)(H,69,81)(H,74,75)(H,85,86)/t35-,36+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50180781
PNG
(CHEMBL2371890 | FV-Tic-TDVGPFAF)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C65H83N11O15/c1-36(2)53(62(87)67-34-51(78)75-28-18-27-49(75)60(85)69-46(30-41-21-12-8-13-22-41)58(83)68-38(5)56(81)71-48(65(90)91)31-42-23-14-9-15-24-42)72-59(84)47(33-52(79)80)70-63(88)55(39(6)77)74-61(86)50-32-43-25-16-17-26-44(43)35-76(50)64(89)54(37(3)4)73-57(82)45(66)29-40-19-10-7-11-20-40/h7-17,19-26,36-39,45-50,53-55,77H,18,27-35,66H2,1-6H3,(H,67,87)(H,68,83)(H,69,85)(H,70,88)(H,71,81)(H,72,84)(H,73,82)(H,74,86)(H,79,80)(H,90,91)/t38-,39+,45-,46-,47-,48-,49-,50-,53-,54-,55-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096096
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H22FN5O3S/c1-15-12-22(31(30-15)18-7-5-6-17(13-18)24(27)28)25(32)29-21-11-10-16(14-20(21)26)19-8-3-4-9-23(19)35(2,33)34/h3-14H,1-2H3,(H3,27,28)(H,29,32)
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0.0200n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM36655
PNG
(Cyclopropylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CC4)C3=O)cc12
Show InChI InChI=1/C31H35N5O3/c32-30-24-15-23(13-14-25(24)33-34-30)19-36-27(17-21-9-5-2-6-10-21)29(38)28(37)26(16-20-7-3-1-4-8-20)35(31(36)39)18-22-11-12-22/h1-10,13-15,22,26-29,37-38H,11-12,16-19H2,(H3,32,33,34)/t26-,27-,28+,29+/s2
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0.0200n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM50124714
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-4,...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
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0.0210n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50243592
PNG
(1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl...)
Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)C1(CN2CCCC2)CC1)C(F)(F)F
Show InChI InChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3
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0.0210n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4118-23 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.095
BindingDB Entry DOI: 10.7270/Q20Z7322
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM36657
PNG
(2-Naphthylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5ccccc5c4)C3=O)cc12
Show InChI InChI=1/C38H37N5O3/c39-37-31-20-28(16-18-32(31)40-41-37)24-43-34(22-26-11-5-2-6-12-26)36(45)35(44)33(21-25-9-3-1-4-10-25)42(38(43)46)23-27-15-17-29-13-7-8-14-30(29)19-27/h1-20,33-36,44-45H,21-24H2,(H3,39,40,41)/t33-,34-,35+,36+/s2
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0.0230n/an/an/an/an/an/a5.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.


Chem Biol 5: 597-608 (1998)


Article DOI: 10.1124/jpet.104.066092
BindingDB Entry DOI: 10.7270/Q2R78CK2
More data for this
Ligand-Target Pair
BET bromodomain 2(1,2) (BRD2(1,2))


(Homo sapiens (Human))
BDBM205453
PNG
(MTI (35))
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1
Show InChI InChI=1/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/s2
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0.0240n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12754
PNG
(1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidaz...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2ncccc12)C(F)(F)F
Show InChI InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-22-18(35)5-2-8-31-22)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37)
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0.0240 -60.0n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 14: 5263-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.034
BindingDB Entry DOI: 10.7270/Q2TH8JX0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50243668
PNG
(1-(4-methoxyphenyl)-6-(4-(1-((2-methyl-1H-imidazol...)
Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)C1(Cn2ccnc2C)CC1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N5O2/c1-18-32-14-16-34(18)17-27(12-13-27)19-3-5-20(6-4-19)35-15-11-23-24(26(35)37)36(33-25(23)28(29,30)31)21-7-9-22(38-2)10-8-21/h3-10,14,16H,11-13,15,17H2,1-2H3
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0.0250n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4118-23 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.095
BindingDB Entry DOI: 10.7270/Q20Z7322
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50183266
PNG
(Anquil | BENPERIDOL | Benperidol | Benquil | MCN-J...)
Show SMILES Oc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
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0.0270n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D2 receptor by radioligand displacement assay


Bioorg Med Chem 24: 3671-9 (2016)


Article DOI: 10.1016/j.bmc.2016.06.011
BindingDB Entry DOI: 10.7270/Q2W66NPV
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50456207
PNG
(CHEMBL2112607)
Show SMILES COc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
Show InChI InChI=1/C24H29FN2O3/c1-29-22-8-4-7-21(23(22)30-2)24(28)26-18-13-19-5-3-6-20(14-18)27(19)15-16-9-11-17(25)12-10-16/h4,7-12,18-20H,3,5-6,13-15H2,1-2H3,(H,26,28)
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0.0280n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue


J Med Chem 36: 3707-20 (1994)


Article DOI: 10.1021/jm00075a028
BindingDB Entry DOI: 10.7270/Q2MK6DH1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12757
PNG
(1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidaz...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cccnc12)C(F)(F)F
Show InChI InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-18-5-2-8-31-22(18)35)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37)
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0.0280 -59.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 14: 5263-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.034
BindingDB Entry DOI: 10.7270/Q2TH8JX0
More data for this
Ligand-Target Pair
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