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Compile Data Set for Download or QSAR

Found 204 hits with Last Name = 'terrett' and Initial = 'nk'   
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
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399909
PNG
(CHEMBL2180945)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(CC)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H32N4O4S/c1-5-14-30-20-9-8-16(31(28,29)26-12-10-25(4)11-13-26)15-18(20)21-23-19(7-3)17(6-2)22(27)24-21/h8-9,15H,5-7,10-14H2,1-4H3,(H,23,24,27)
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n/an/a 1.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50287545
PNG
(4-[4-Ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C(N)=O
Show InChI InChI=1S/C22H29N7O5S/c1-4-6-16-18-19(27(3)26-16)21(30)25-20(24-18)15-13-14(7-8-17(15)34-5-2)35(32,33)29-11-9-28(10-12-29)22(23)31/h7-8,13H,4-6,9-12H2,1-3H3,(H2,23,31)(H,24,25,30)
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n/an/a 2.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5 from rabbit platelets


Bioorg Med Chem Lett 6: 1819-1824 (1996)


Article DOI: 10.1016/0960-894X(96)00323-X
BindingDB Entry DOI: 10.7270/Q2G73DQW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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n/an/a 2.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry


Bioorg Med Chem 21: 3090-104 (2013)


Article DOI: 10.1016/j.bmc.2013.03.053
BindingDB Entry DOI: 10.7270/Q2KP852S
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50286792
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C34H45N5O5/c1-23(2)19-27(37-34(44)39-17-11-4-5-12-18-39)31(40)35-28(21-25-22-38(3)30-16-10-9-15-26(25)30)32(41)36-29(33(42)43)20-24-13-7-6-8-14-24/h6-10,13-16,22-23,27-29H,4-5,11-12,17-21H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t27-,28+,29+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.


Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399893
PNG
(CHEMBL2180948)
Show SMILES CCCOc1ccc(cc1-c1nc(C(C)C)c(CC)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C23H34N4O4S/c1-6-14-31-20-9-8-17(32(29,30)27-12-10-26(5)11-13-27)15-19(20)22-24-21(16(3)4)18(7-2)23(28)25-22/h8-9,15-16H,6-7,10-14H2,1-5H3,(H,24,25,28)
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n/an/a 3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))
BDBM50112346
PNG
(CHEMBL3609325)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of cIAP BIR2-3 domain (unknown origin)


ACS Med Chem Lett 6: 770-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00091
BindingDB Entry DOI: 10.7270/Q29P33D2
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5 from human corpus cavernosum


Bioorg Med Chem Lett 6: 1819-1824 (1996)


Article DOI: 10.1016/0960-894X(96)00323-X
BindingDB Entry DOI: 10.7270/Q2G73DQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5 from human corpus cavernosum


Bioorg Med Chem Lett 6: 1819-1824 (1996)


Article DOI: 10.1016/0960-894X(96)00323-X
BindingDB Entry DOI: 10.7270/Q2G73DQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078359
PNG
(CHEMBL3414729)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))
BDBM50112346
PNG
(CHEMBL3609325)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of XIAP BIR3 domain (unknown origin)


ACS Med Chem Lett 6: 770-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00091
BindingDB Entry DOI: 10.7270/Q29P33D2
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 3.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399891
PNG
(CHEMBL2180950)
Show SMILES CCCOc1ccc(cc1-c1nc(CCC)c(CC)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C23H34N4O4S/c1-5-8-20-18(7-3)23(28)25-22(24-20)19-16-17(9-10-21(19)31-15-6-2)32(29,30)27-13-11-26(4)12-14-27/h9-10,16H,5-8,11-15H2,1-4H3,(H,24,25,28)
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n/an/a 4.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399894
PNG
(CHEMBL2180947)
Show SMILES CCCOc1ccc(cc1-c1nc(C(C)C)c(C)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H32N4O4S/c1-6-13-30-19-8-7-17(31(28,29)26-11-9-25(5)10-12-26)14-18(19)21-23-20(15(2)3)16(4)22(27)24-21/h7-8,14-15H,6,9-13H2,1-5H3,(H,23,24,27)
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n/an/a 4.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078360
PNG
(CHEMBL3414728)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r|
Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50286804
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(O)=O
Show InChI InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t26-,27+,28+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.


Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50287543
PNG
(5-(2-ethoxy-5-(piperazin-1-ylsulfonyl)phenyl)-1-me...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)
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n/an/a 5.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Phosphodiesterase 5 from rabbit platelets


Bioorg Med Chem Lett 6: 1819-1824 (1996)


Article DOI: 10.1016/0960-894X(96)00323-X
BindingDB Entry DOI: 10.7270/Q2G73DQW
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399896
PNG
(CHEMBL2180943)
Show SMILES CCCOc1ccc(cc1-c1nc(C(C)C)c(I)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29IN4O4S/c1-5-12-30-17-7-6-15(31(28,29)26-10-8-25(4)9-11-26)13-16(17)20-23-19(14(2)3)18(22)21(27)24-20/h6-7,13-14H,5,8-12H2,1-4H3,(H,23,24,27)
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n/an/a 5.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129516
PNG
(CHEMBL71918 | N-[2-(3,4-Dichloro-phenyl)-4-piperid...)
Show SMILES CN(CC(CCN1CCCCC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C23H28Cl2N2O/c1-26(23(28)18-8-4-2-5-9-18)17-20(12-15-27-13-6-3-7-14-27)19-10-11-21(24)22(25)16-19/h2,4-5,8-11,16,20H,3,6-7,12-15,17H2,1H3
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n/an/a 6.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129511
PNG
(2-Cyclopropyl-1-{3-(3,4-dichloro-phenyl)-3-[2-(3-m...)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCN(C1)C(=O)CC1CC1
Show InChI InChI=1S/C24H33Cl2N3O2/c25-21-4-3-19(14-22(21)26)24(6-8-29(17-24)23(30)13-18-1-2-18)5-7-27-15-20(16-27)28-9-11-31-12-10-28/h3-4,14,18,20H,1-2,5-13,15-17H2
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n/an/a 6.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129509
PNG
(CHEMBL69065 | N-[2-(3,4-Dichloro-phenyl)-4-(4-hydr...)
Show SMILES CN(CC(CCN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C23H28Cl2N2O2/c1-26(23(29)17-5-3-2-4-6-17)16-19(18-7-8-21(24)22(25)15-18)9-12-27-13-10-20(28)11-14-27/h2-8,15,19-20,28H,9-14,16H2,1H3
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n/an/a 6.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129506
PNG
(CHEMBL308901 | {3-(3,4-Dichloro-phenyl)-3-[2-(3-mo...)
Show SMILES COc1ccccc1C(=O)N1CCC(CCN2CC(C2)N2CCOCC2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H33Cl2N3O3/c1-34-25-5-3-2-4-22(25)26(33)32-11-9-27(19-32,20-6-7-23(28)24(29)16-20)8-10-30-17-21(18-30)31-12-14-35-15-13-31/h2-7,16,21H,8-15,17-19H2,1H3
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129517
PNG
(CHEMBL307338 | N-{2-(3,4-Dichloro-phenyl)-4-[4-hyd...)
Show SMILES CN(CC(CCN1CCC(O)(CC1)c1ncc[nH]1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C26H30Cl2N4O2/c1-31(24(33)19-5-3-2-4-6-19)18-21(20-7-8-22(27)23(28)17-20)9-14-32-15-10-26(34,11-16-32)25-29-12-13-30-25/h2-8,12-13,17,21,34H,9-11,14-16,18H2,1H3,(H,29,30)
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n/an/a 6.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399898
PNG
(CHEMBL2180941)
Show SMILES CCCOc1ccc(cc1-c1nc(C(C)C)c(Cl)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29ClN4O4S/c1-5-12-30-17-7-6-15(31(28,29)26-10-8-25(4)9-11-26)13-16(17)20-23-19(14(2)3)18(22)21(27)24-20/h6-7,13-14H,5,8-12H2,1-4H3,(H,23,24,27)
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n/an/a 6.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129519
PNG
(4-(1-{2-[1-Benzenesulfonyl-3-(3,4-dichloro-phenyl)...)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCN(C1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H31Cl2N3O3S/c26-23-7-6-20(16-24(23)27)25(8-10-28-17-21(18-28)29-12-14-33-15-13-29)9-11-30(19-25)34(31,32)22-4-2-1-3-5-22/h1-7,16,21H,8-15,17-19H2
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n/an/a 6.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129508
PNG
(CHEMBL305191 | N-[2-(3,4-Dichloro-phenyl)-4-(4-[1,...)
Show SMILES CN(CC(CCN1CCC(CC1)n1cncn1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H29Cl2N5O/c1-30(25(33)19-5-3-2-4-6-19)16-21(20-7-8-23(26)24(27)15-20)9-12-31-13-10-22(11-14-31)32-18-28-17-29-32/h2-8,15,17-18,21-22H,9-14,16H2,1H3
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n/an/a 6.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129510
PNG
(CHEMBL71704 | N-[2-(3,4-Dichloro-phenyl)-4-(3-imid...)
Show SMILES CN(CC(CCN1CC(C1)n1ccnc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C24H26Cl2N4O/c1-28(24(31)18-5-3-2-4-6-18)14-20(19-7-8-22(25)23(26)13-19)9-11-29-15-21(16-29)30-12-10-27-17-30/h2-8,10,12-13,17,20-21H,9,11,14-16H2,1H3
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n/an/a 6.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078354
PNG
(CHEMBL3414727)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r|
Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129520
PNG
(CHEMBL69335 | N-[2-(3,4-Dichloro-phenyl)-4-(4-phen...)
Show SMILES CN(CC(CCN1CCC(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O/c1-32(29(34)24-10-6-3-7-11-24)21-26(25-12-13-27(30)28(31)20-25)16-19-33-17-14-23(15-18-33)22-8-4-2-5-9-22/h2-13,20,23,26H,14-19,21H2,1H3
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n/an/a<7n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129518
PNG
(CHEMBL71394 | N-{2-(3,4-Dichloro-phenyl)-4-[3-(2-o...)
Show SMILES CN(CC(CCN1CCCC(C1)n1c2ccccc2[nH]c1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C30H32Cl2N4O2/c1-34(29(37)21-8-3-2-4-9-21)19-23(22-13-14-25(31)26(32)18-22)15-17-35-16-7-10-24(20-35)36-28-12-6-5-11-27(28)33-30(36)38/h2-6,8-9,11-14,18,23-24H,7,10,15-17,19-20H2,1H3,(H,33,38)
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399897
PNG
(CHEMBL2180942)
Show SMILES CCCOc1ccc(cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29BrN4O4S/c1-5-12-30-17-7-6-15(31(28,29)26-10-8-25(4)9-11-26)13-16(17)20-23-19(14(2)3)18(22)21(27)24-20/h6-7,13-14H,5,8-12H2,1-4H3,(H,23,24,27)
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n/an/a 7.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129514
PNG
(CHEMBL71644 | {3-(3,4-Dichloro-phenyl)-3-[2-(3-mor...)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CN(C1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H29Cl2N3O2/c26-22-7-6-20(14-23(22)27)25(17-30(18-25)24(31)19-4-2-1-3-5-19)8-9-28-15-21(16-28)29-10-12-32-13-11-29/h1-7,14,21H,8-13,15-18H2
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n/an/a 7.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129512
PNG
(CHEMBL304807 | N-[4-[4-(1H-Benzoimidazol-2-yl)-pip...)
Show SMILES CN(CC(CCN1CCC(CC1)c1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C30H32Cl2N4O/c1-35(30(37)22-7-3-2-4-8-22)20-24(23-11-12-25(31)26(32)19-23)15-18-36-16-13-21(14-17-36)29-33-27-9-5-6-10-28(27)34-29/h2-12,19,21,24H,13-18,20H2,1H3,(H,33,34)
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n/an/a 7.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129515
PNG
(CHEMBL71226 | N-{2-(3,4-Dichloro-phenyl)-4-[3-(2-o...)
Show SMILES CN(CC(CCN1CCC(C1)n1c2ccccc2[nH]c1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C29H30Cl2N4O2/c1-33(28(36)20-7-3-2-4-8-20)18-22(21-11-12-24(30)25(31)17-21)13-15-34-16-14-23(19-34)35-27-10-6-5-9-26(27)32-29(35)37/h2-12,17,22-23H,13-16,18-19H2,1H3,(H,32,37)
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n/an/a 7.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129505
PNG
(CHEMBL69889 | {3-(3,4-Dichloro-phenyl)-3-[2-(3-mor...)
Show SMILES Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCN(C1)C(=O)c1ccccc1
Show InChI InChI=1S/C26H31Cl2N3O2/c27-23-7-6-21(16-24(23)28)26(8-10-29-17-22(18-29)30-12-14-33-15-13-30)9-11-31(19-26)25(32)20-4-2-1-3-5-20/h1-7,16,22H,8-15,17-19H2
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129522
PNG
(CHEMBL68917 | N-[2-(3,4-Dichloro-phenyl)-4-(4-imid...)
Show SMILES CN(CC(CCN1CCC(CC1)n1ccnc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C26H30Cl2N4O/c1-30(26(33)20-5-3-2-4-6-20)18-22(21-7-8-24(27)25(28)17-21)9-13-31-14-10-23(11-15-31)32-16-12-29-19-32/h2-8,12,16-17,19,22-23H,9-11,13-15,18H2,1H3
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n/an/a 7.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129521
PNG
(CHEMBL71647 | N-[2-(3,4-Dichloro-phenyl)-4-(3-morp...)
Show SMILES CN(CC(CCN1CC(C1)N1CCOCC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C25H31Cl2N3O2/c1-28(25(31)19-5-3-2-4-6-19)16-21(20-7-8-23(26)24(27)15-20)9-10-29-17-22(18-29)30-11-13-32-14-12-30/h2-8,15,21-22H,9-14,16-18H2,1H3
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50286795
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C37H48N6O5/c1-24(2)19-29(40-37(48)43-17-11-5-6-12-18-43)34(44)38-30(20-25-22-41(3)32-15-9-7-13-27(25)32)35(45)39-31(36(46)47)21-26-23-42(4)33-16-10-8-14-28(26)33/h7-10,13-16,22-24,29-31H,5-6,11-12,17-21H2,1-4H3,(H,38,44)(H,39,45)(H,40,48)(H,46,47)/t29-,30+,31+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.


Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50286800
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](CO)C(O)=O
Show InChI InChI=1S/C28H41N5O6/c1-18(2)14-21(31-28(39)33-12-8-4-5-9-13-33)25(35)29-22(26(36)30-23(17-34)27(37)38)15-19-16-32(3)24-11-7-6-10-20(19)24/h6-7,10-11,16,18,21-23,34H,4-5,8-9,12-15,17H2,1-3H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t21-,22+,23+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.


Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))
BDBM50078358
PNG
(CHEMBL3414723)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(NC(=O)CCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r|
Show InChI InChI=1S/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129507
PNG
(CHEMBL305236 | N-[4-(4-Benzoimidazol-1-yl-piperidi...)
Show SMILES CN(CC(CCN1CCC(CC1)n1cnc2ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C30H32Cl2N4O/c1-34(30(37)22-7-3-2-4-8-22)20-24(23-11-12-26(31)27(32)19-23)13-16-35-17-14-25(15-18-35)36-21-33-28-9-5-6-10-29(28)36/h2-12,19,21,24-25H,13-18,20H2,1H3
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n/an/a 8.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129524
PNG
(CHEMBL74127 | N-{2-(3,4-Dichloro-phenyl)-4-[4-(2-o...)
Show SMILES CN(CC(CCN1CCCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H34Cl2N4O2/c1-35(30(38)22-8-3-2-4-9-22)21-24(23-13-14-26(32)27(33)20-23)15-18-36-17-7-10-25(16-19-36)37-29-12-6-5-11-28(29)34-31(37)39/h2-6,8-9,11-14,20,24-25H,7,10,15-19,21H2,1H3,(H,34,39)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399890
PNG
(CHEMBL2180951)
Show SMILES CCOc1ccc(cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H27BrN4O4S/c1-5-29-16-7-6-14(30(27,28)25-10-8-24(4)9-11-25)12-15(16)19-22-18(13(2)3)17(21)20(26)23-19/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,23,26)
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n/an/a 8.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129513
PNG
(CHEMBL71397 | N-[2-(3,4-Dichloro-phenyl)-4-(4-hydr...)
Show SMILES CN(CC(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O2/c1-32(28(34)22-8-4-2-5-9-22)21-24(23-12-13-26(30)27(31)20-23)14-17-33-18-15-29(35,16-19-33)25-10-6-3-7-11-25/h2-13,20,24,35H,14-19,21H2,1H3
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50129523
PNG
(CHEMBL68440 | N-{2-(3,4-Dichloro-phenyl)-4-[4-(2-o...)
Show SMILES CN(CC(CCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C30H32Cl2N4O2/c1-34(29(37)21-7-3-2-4-8-21)20-23(22-11-12-25(31)26(32)19-22)13-16-35-17-14-24(15-18-35)36-28-10-6-5-9-27(28)33-30(36)38/h2-12,19,23-24H,13-18,20H2,1H3,(H,33,38)
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071112
PNG
(CHEMBL56835 | N-[4-(4-Acetylamino-4-phenyl-piperid...)
Show SMILES CN(CC(CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
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n/an/a 8.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human Tachykinin receptor 2 using [125I]- NKA radioligand expressed in CHO cells


Bioorg Med Chem Lett 13: 2211-5 (2003)


BindingDB Entry DOI: 10.7270/Q2D799TN
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078359
PNG
(CHEMBL3414729)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat...


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))
BDBM50078359
PNG
(CHEMBL3414729)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))
BDBM50078357
PNG
(CHEMBL3414724)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r|
Show InChI InChI=1S/C70H88N16O14/c1-39(2)59(77-61(87)41(5)71-7)67(93)83-35-49-31-57(83)65(91)73-53(27-43-15-11-9-12-16-43)63(89)75-55(69(95)96)29-45-21-25-52(26-22-45)100-38-48-34-86(82-80-48)50-32-58(84(36-50)68(94)60(40(3)4)78-62(88)42(6)72-8)66(92)74-54(28-44-17-13-10-14-18-44)64(90)76-56(70(97)98)30-46-19-23-51(24-20-46)99-37-47-33-85(49)81-79-47/h9-26,33-34,39-42,49-50,53-60,71-72H,27-32,35-38H2,1-8H3,(H,73,91)(H,74,92)(H,75,89)(H,76,90)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t41-,42-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399887
PNG
(CHEMBL2180954)
Show SMILES CCOc1ccc(cc1-c1nc(C(C)C)c(Cl)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C20H27ClN4O4S/c1-5-29-16-7-6-14(30(27,28)25-10-8-24(4)9-11-25)12-15(16)19-22-18(13(2)3)17(21)20(26)23-19/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,23,26)
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n/an/a 13n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50399910
PNG
(CHEMBL2180944)
Show SMILES CCCOc1ccc(cc1-c1nc(CC)c(C)c(=O)[nH]1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H30N4O4S/c1-5-13-29-19-8-7-16(30(27,28)25-11-9-24(4)10-12-25)14-17(19)20-22-18(6-2)15(3)21(26)23-20/h7-8,14H,5-6,9-13H2,1-4H3,(H,22,23,26)
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n/an/a 13n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay


J Med Chem 55: 10540-50 (2012)


Article DOI: 10.1021/jm301159y
BindingDB Entry DOI: 10.7270/Q2154J6G
More data for this
Ligand-Target Pair
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