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19 similar compounds to monomer 50368433

Compile data set for download or QSAR
Wt: 471.5
BDBM17344
Wt: 830.9
BDBM50366424
Wt: 830.9
BDBM50366419
Wt: 907.0
BDBM50366416
Wt: 1575.8
BDBM59213
Wt: 1555.8
BDBM50366545
Wt: 1611.9
BDBM50366546
Wt: 1583.8
BDBM50366547
Wt: 1557.8
BDBM50366548
Wt: 1613.9
BDBM50366549
Wt: 1557.8
BDBM50366550
Wt: 1559.8
BDBM50366551
Wt: 1585.8
BDBM50366552
Wt: 1585.8
BDBM50366553
Wt: 1615.9
BDBM50366554
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 17344,50366424,50366419,50366416,59213,50366545,50366546,50366547,50366548,50366549,50366550,50366551,50366552,50366553,50366554   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cIAP1-BIR3


(Homo sapiens (Human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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30 -10.2n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (Human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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40 -9.98n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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50 -9.85n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
cIAP2-BIR3


(Homo sapiens (Human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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70 -9.66n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
Human herpesvirus 1 protease


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM59213
PNG
(Pepstatin analog, 1)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(C)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(N)O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C78H122N14O20/c1-9-46(6)65(74(106)91-66(47(7)94)75(107)84-54(38-44(2)3)69(101)87-57(78(111)112)40-50-42-81-52-31-26-25-30-51(50)52)89-68(100)53(35-36-60(79)96)83-72(104)59-32-27-37-92(59)63(99)34-24-19-17-15-13-11-10-12-14-16-18-23-33-62(98)82-58(43-93)71(103)90-67(48(8)95)76(108)88-64(45(4)5)73(105)85-55(41-61(80)97)70(102)86-56(77(109)110)39-49-28-21-20-22-29-49/h20-22,25-26,28-31,42,44-48,53-59,61,64-67,81,93-95,97H,9-19,23-24,27,32-41,43,80H2,1-8H3,(H2,79,96)(H,82,98)(H,83,104)(H,84,107)(H,85,105)(H,86,102)(H,87,101)(H,88,108)(H,89,100)(H,90,103)(H,91,106)(H,109,110)(H,111,112)/t46?,47?,48?,53-,54-,55-,56-,57?,58+,59?,61?,64+,65-,66-,67+/m0/s1
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220n/a 350n/an/an/an/a5.52n/a



Purdue University



Assay Description
The competitive assay requires two inhibitors to act by a purely competitive mechanism, whereas the binding site of on the inhibitors has been establ...


Chem Biol 12: 439-44 (2005)


Article DOI: 10.1016/j.chembiol.2005.02.004
BindingDB Entry DOI: 10.7270/Q2JD4V68
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50366419
PNG
(CHEMBL2369710)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H58N8O9/c1-6-25(4)37(41(57)49-34(43(59)60)21-28-23-45-30-16-11-10-15-29(28)30)50-40(56)35-17-12-18-51(35)42(58)33(22-36(44)53)48-38(54)31(19-24(2)3)47-39(55)32(46-26(5)52)20-27-13-8-7-9-14-27/h7-11,13-16,23-25,31-35,37,45H,6,12,17-22H2,1-5H3,(H2,44,53)(H,46,52)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,59,60)/t25-,31-,32-,33-,34-,35-,37-/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells


Bioorg Med Chem Lett 5: 967-972 (1995)


Article DOI: 10.1016/0960-894X(95)00152-J
BindingDB Entry DOI: 10.7270/Q2MG7PZH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366551
PNG
(CHEMBL1790831)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C77H118N14O20/c1-9-45(6)64(73(105)90-66(47(8)94)75(107)85-54(37-44(4)5)69(101)87-57(77(110)111)39-49-41-80-51-29-24-23-28-50(49)51)88-67(99)52(33-34-60(78)95)82-72(104)59-30-25-35-91(59)63(98)32-22-17-15-13-11-10-12-14-16-21-31-62(97)81-58(42-92)71(103)89-65(46(7)93)74(106)84-53(36-43(2)3)68(100)83-55(40-61(79)96)70(102)86-56(76(108)109)38-48-26-19-18-20-27-48/h18-20,23-24,26-29,41,43-47,52-59,64-66,80,92-94H,9-17,21-22,25,30-40,42H2,1-8H3,(H2,78,95)(H2,79,96)(H,81,97)(H,82,104)(H,83,100)(H,84,106)(H,85,107)(H,86,102)(H,87,101)(H,88,99)(H,89,103)(H,90,105)(H,108,109)(H,110,111)/t45-,46-,47+,52-,53+,54-,55+,56+,57-,58+,59-,64-,65+,66-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366552
PNG
(CHEMBL1790826)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCC\C=C/CCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C79H120N14O20/c1-9-47(6)66(75(107)92-68(49(8)96)77(109)87-56(39-46(4)5)71(103)89-59(79(112)113)41-51-43-82-53-31-26-25-30-52(51)53)90-69(101)54(35-36-62(80)97)84-74(106)61-32-27-37-93(61)65(100)34-24-19-17-15-13-11-10-12-14-16-18-23-33-64(99)83-60(44-94)73(105)91-67(48(7)95)76(108)86-55(38-45(2)3)70(102)85-57(42-63(81)98)72(104)88-58(78(110)111)40-50-28-21-20-22-29-50/h10-11,20-22,25-26,28-31,43,45-49,54-61,66-68,82,94-96H,9,12-19,23-24,27,32-42,44H2,1-8H3,(H2,80,97)(H2,81,98)(H,83,99)(H,84,106)(H,85,102)(H,86,108)(H,87,109)(H,88,104)(H,89,103)(H,90,101)(H,91,105)(H,92,107)(H,110,111)(H,112,113)/b11-10-/t47-,48-,49+,54-,55+,56-,57+,58+,59-,60+,61-,66-,67+,68-/m0/s1
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n/an/a 1.29E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366553
PNG
(CHEMBL1790824)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCC\C=C\CCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C79H120N14O20/c1-9-47(6)66(75(107)92-68(49(8)96)77(109)87-56(39-46(4)5)71(103)89-59(79(112)113)41-51-43-82-53-31-26-25-30-52(51)53)90-69(101)54(35-36-62(80)97)84-74(106)61-32-27-37-93(61)65(100)34-24-19-17-15-13-11-10-12-14-16-18-23-33-64(99)83-60(44-94)73(105)91-67(48(7)95)76(108)86-55(38-45(2)3)70(102)85-57(42-63(81)98)72(104)88-58(78(110)111)40-50-28-21-20-22-29-50/h10-11,20-22,25-26,28-31,43,45-49,54-61,66-68,82,94-96H,9,12-19,23-24,27,32-42,44H2,1-8H3,(H2,80,97)(H2,81,98)(H,83,99)(H,84,106)(H,85,102)(H,86,108)(H,87,109)(H,88,104)(H,89,103)(H,90,101)(H,91,105)(H,92,107)(H,110,111)(H,112,113)/b11-10+/t47-,48-,49+,54-,55+,56-,57+,58+,59-,60+,61-,66-,67+,68-/m0/s1
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n/an/a 1.75E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366554
PNG
(CHEMBL1790828)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C81H126N14O20/c1-9-49(6)68(77(109)94-70(51(8)98)79(111)89-58(41-48(4)5)73(105)91-61(81(114)115)43-53-45-84-55-33-28-27-32-54(53)55)92-71(103)56(37-38-64(82)99)86-76(108)63-34-29-39-95(63)67(102)36-26-21-19-17-15-13-11-10-12-14-16-18-20-25-35-66(101)85-62(46-96)75(107)93-69(50(7)97)78(110)88-57(40-47(2)3)72(104)87-59(44-65(83)100)74(106)90-60(80(112)113)42-52-30-23-22-24-31-52/h22-24,27-28,30-33,45,47-51,56-63,68-70,84,96-98H,9-21,25-26,29,34-44,46H2,1-8H3,(H2,82,99)(H2,83,100)(H,85,101)(H,86,108)(H,87,104)(H,88,110)(H,89,111)(H,90,106)(H,91,105)(H,92,103)(H,93,107)(H,94,109)(H,112,113)(H,114,115)/t49-,50-,51+,56-,57+,58-,59+,60+,61-,62+,63-,68-,69+,70-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50366416
PNG
(CHEMBL2369713)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C49H62N8O9/c1-6-29(4)42(46(62)55-38(49(65)66)25-33-27-51-35-21-14-13-20-34(33)35)56-45(61)39-22-15-23-57(39)48(64)37(26-40(50)59)54-44(60)36(24-28(2)3)53-47(63)43(52-30(5)58)41(31-16-9-7-10-17-31)32-18-11-8-12-19-32/h7-14,16-21,27-29,36-39,41-43,51H,6,15,22-26H2,1-5H3,(H2,50,59)(H,52,58)(H,53,63)(H,54,60)(H,55,62)(H,56,61)(H,65,66)/t29-,36-,37-,38-,39-,42-,43-/m0/s1
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n/an/a 780n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum


Bioorg Med Chem Lett 5: 967-972 (1995)


Article DOI: 10.1016/0960-894X(95)00152-J
BindingDB Entry DOI: 10.7270/Q2MG7PZH
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50366419
PNG
(CHEMBL2369710)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H58N8O9/c1-6-25(4)37(41(57)49-34(43(59)60)21-28-23-45-30-16-11-10-15-29(28)30)50-40(56)35-17-12-18-51(35)42(58)33(22-36(44)53)48-38(54)31(19-24(2)3)47-39(55)32(46-26(5)52)20-27-13-8-7-9-14-27/h7-11,13-16,23-25,31-35,37,45H,6,12,17-22H2,1-5H3,(H2,44,53)(H,46,52)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,59,60)/t25-,31-,32-,33-,34-,35-,37-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum


Bioorg Med Chem Lett 5: 967-972 (1995)


Article DOI: 10.1016/0960-894X(95)00152-J
BindingDB Entry DOI: 10.7270/Q2MG7PZH
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50366424
PNG
(CHEMBL2369709)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H58N8O9/c1-6-25(4)37(41(57)49-34(43(59)60)21-28-23-45-30-16-11-10-15-29(28)30)50-40(56)35-17-12-18-51(35)42(58)33(22-36(44)53)48-38(54)31(19-24(2)3)47-39(55)32(46-26(5)52)20-27-13-8-7-9-14-27/h7-11,13-16,23-25,31-35,37,45H,6,12,17-22H2,1-5H3,(H2,44,53)(H,46,52)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,59,60)/t25-,31-,32+,33-,34-,35-,37-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum


Bioorg Med Chem Lett 5: 967-972 (1995)


Article DOI: 10.1016/0960-894X(95)00152-J
BindingDB Entry DOI: 10.7270/Q2MG7PZH
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50366424
PNG
(CHEMBL2369709)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H58N8O9/c1-6-25(4)37(41(57)49-34(43(59)60)21-28-23-45-30-16-11-10-15-29(28)30)50-40(56)35-17-12-18-51(35)42(58)33(22-36(44)53)48-38(54)31(19-24(2)3)47-39(55)32(46-26(5)52)20-27-13-8-7-9-14-27/h7-11,13-16,23-25,31-35,37,45H,6,12,17-22H2,1-5H3,(H2,44,53)(H,46,52)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H,59,60)/t25-,31-,32+,33-,34-,35-,37-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells


Bioorg Med Chem Lett 5: 967-972 (1995)


Article DOI: 10.1016/0960-894X(95)00152-J
BindingDB Entry DOI: 10.7270/Q2MG7PZH
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50366416
PNG
(CHEMBL2369713)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C49H62N8O9/c1-6-29(4)42(46(62)55-38(49(65)66)25-33-27-51-35-21-14-13-20-34(33)35)56-45(61)39-22-15-23-57(39)48(64)37(26-40(50)59)54-44(60)36(24-28(2)3)53-47(63)43(52-30(5)58)41(31-16-9-7-10-17-31)32-18-11-8-12-19-32/h7-14,16-21,27-29,36-39,41-43,51H,6,15,22-26H2,1-5H3,(H2,50,59)(H,52,58)(H,53,63)(H,54,60)(H,55,62)(H,56,61)(H,65,66)/t29-,36-,37-,38-,39-,42-,43-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells


Bioorg Med Chem Lett 5: 967-972 (1995)


Article DOI: 10.1016/0960-894X(95)00152-J
BindingDB Entry DOI: 10.7270/Q2MG7PZH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366549
PNG
(CHEMBL1790825)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC\C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C81H124N14O20/c1-9-49(6)68(77(109)94-70(51(8)98)79(111)89-58(41-48(4)5)73(105)91-61(81(114)115)43-53-45-84-55-33-28-27-32-54(53)55)92-71(103)56(37-38-64(82)99)86-76(108)63-34-29-39-95(63)67(102)36-26-21-19-17-15-13-11-10-12-14-16-18-20-25-35-66(101)85-62(46-96)75(107)93-69(50(7)97)78(110)88-57(40-47(2)3)72(104)87-59(44-65(83)100)74(106)90-60(80(112)113)42-52-30-23-22-24-31-52/h10-11,22-24,27-28,30-33,45,47-51,56-63,68-70,84,96-98H,9,12-21,25-26,29,34-44,46H2,1-8H3,(H2,82,99)(H2,83,100)(H,85,101)(H,86,108)(H,87,104)(H,88,110)(H,89,111)(H,90,106)(H,91,105)(H,92,103)(H,93,107)(H,94,109)(H,112,113)(H,114,115)/b11-10+/t49-,50-,51+,56-,57+,58-,59+,60+,61-,62+,63-,68-,69+,70-/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366548
PNG
(CHEMBL1790823)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCC\C=C\CCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C77H116N14O20/c1-9-45(6)64(73(105)90-66(47(8)94)75(107)85-54(37-44(4)5)69(101)87-57(77(110)111)39-49-41-80-51-29-24-23-28-50(49)51)88-67(99)52(33-34-60(78)95)82-72(104)59-30-25-35-91(59)63(98)32-22-17-15-13-11-10-12-14-16-21-31-62(97)81-58(42-92)71(103)89-65(46(7)93)74(106)84-53(36-43(2)3)68(100)83-55(40-61(79)96)70(102)86-56(76(108)109)38-48-26-19-18-20-27-48/h10-11,18-20,23-24,26-29,41,43-47,52-59,64-66,80,92-94H,9,12-17,21-22,25,30-40,42H2,1-8H3,(H2,78,95)(H2,79,96)(H,81,97)(H,82,104)(H,83,100)(H,84,106)(H,85,107)(H,86,102)(H,87,101)(H,88,99)(H,89,103)(H,90,105)(H,108,109)(H,110,111)/b11-10+/t45-,46-,47+,52-,53+,54-,55+,56+,57-,58+,59-,64-,65+,66-/m0/s1
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n/an/a 5.15E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366547
PNG
(CHEMBL1790833)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC#CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C79H118N14O20/c1-9-47(6)66(75(107)92-68(49(8)96)77(109)87-56(39-46(4)5)71(103)89-59(79(112)113)41-51-43-82-53-31-26-25-30-52(51)53)90-69(101)54(35-36-62(80)97)84-74(106)61-32-27-37-93(61)65(100)34-24-19-17-15-13-11-10-12-14-16-18-23-33-64(99)83-60(44-94)73(105)91-67(48(7)95)76(108)86-55(38-45(2)3)70(102)85-57(42-63(81)98)72(104)88-58(78(110)111)40-50-28-21-20-22-29-50/h20-22,25-26,28-31,43,45-49,54-61,66-68,82,94-96H,9,12-19,23-24,27,32-42,44H2,1-8H3,(H2,80,97)(H2,81,98)(H,83,99)(H,84,106)(H,85,102)(H,86,108)(H,87,109)(H,88,104)(H,89,103)(H,90,101)(H,91,105)(H,92,107)(H,110,111)(H,112,113)/t47-,48-,49+,54-,55+,56-,57+,58+,59-,60+,61-,66-,67+,68-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366546
PNG
(CHEMBL1790832)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCC#CCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C81H122N14O20/c1-9-49(6)68(77(109)94-70(51(8)98)79(111)89-58(41-48(4)5)73(105)91-61(81(114)115)43-53-45-84-55-33-28-27-32-54(53)55)92-71(103)56(37-38-64(82)99)86-76(108)63-34-29-39-95(63)67(102)36-26-21-19-17-15-13-11-10-12-14-16-18-20-25-35-66(101)85-62(46-96)75(107)93-69(50(7)97)78(110)88-57(40-47(2)3)72(104)87-59(44-65(83)100)74(106)90-60(80(112)113)42-52-30-23-22-24-31-52/h22-24,27-28,30-33,45,47-51,56-63,68-70,84,96-98H,9,12-21,25-26,29,34-44,46H2,1-8H3,(H2,82,99)(H2,83,100)(H,85,101)(H,86,108)(H,87,104)(H,88,110)(H,89,111)(H,90,106)(H,91,105)(H,92,103)(H,93,107)(H,94,109)(H,112,113)(H,114,115)/t49-,50-,51+,56-,57+,58-,59+,60+,61-,62+,63-,68-,69+,70-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366545
PNG
(CHEMBL1790834)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCC#CCCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C77H114N14O20/c1-9-45(6)64(73(105)90-66(47(8)94)75(107)85-54(37-44(4)5)69(101)87-57(77(110)111)39-49-41-80-51-29-24-23-28-50(49)51)88-67(99)52(33-34-60(78)95)82-72(104)59-30-25-35-91(59)63(98)32-22-17-15-13-11-10-12-14-16-21-31-62(97)81-58(42-92)71(103)89-65(46(7)93)74(106)84-53(36-43(2)3)68(100)83-55(40-61(79)96)70(102)86-56(76(108)109)38-48-26-19-18-20-27-48/h18-20,23-24,26-29,41,43-47,52-59,64-66,80,92-94H,9,12-17,21-22,25,30-40,42H2,1-8H3,(H2,78,95)(H2,79,96)(H,81,97)(H,82,104)(H,83,100)(H,84,106)(H,85,107)(H,86,102)(H,87,101)(H,88,99)(H,89,103)(H,90,105)(H,108,109)(H,110,111)/t45-,46-,47+,52-,53+,54-,55+,56+,57-,58+,59-,64-,65+,66-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366550
PNG
(CHEMBL1790827)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCC\C=C/CCCCCC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C77H116N14O20/c1-9-45(6)64(73(105)90-66(47(8)94)75(107)85-54(37-44(4)5)69(101)87-57(77(110)111)39-49-41-80-51-29-24-23-28-50(49)51)88-67(99)52(33-34-60(78)95)82-72(104)59-30-25-35-91(59)63(98)32-22-17-15-13-11-10-12-14-16-21-31-62(97)81-58(42-92)71(103)89-65(46(7)93)74(106)84-53(36-43(2)3)68(100)83-55(40-61(79)96)70(102)86-56(76(108)109)38-48-26-19-18-20-27-48/h10-11,18-20,23-24,26-29,41,43-47,52-59,64-66,80,92-94H,9,12-17,21-22,25,30-40,42H2,1-8H3,(H2,78,95)(H2,79,96)(H,81,97)(H,82,104)(H,83,100)(H,84,106)(H,85,107)(H,86,102)(H,87,101)(H,88,99)(H,89,103)(H,90,105)(H,108,109)(H,110,111)/b11-10-/t45-,46-,47+,52-,53+,54-,55+,56+,57-,58+,59-,64-,65+,66-/m0/s1
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n/an/a 3.27E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorogenic substrate assay


Bioorg Med Chem Lett 8: 3281-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00595-2
BindingDB Entry DOI: 10.7270/Q2KW5GH8
More data for this
Ligand-Target Pair