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34 similar compounds to monomer 50004780

Compile data set for download or QSAR
Wt: 956.4
BDBM50004781
Wt: 951.8
BDBM50004788
Wt: 2057.6
BDBM50221815
Wt: 1522.7
BDBM50258831
Wt: 1495.6
BDBM50258827
Wt: 1369.4
BDBM50258824
Wt: 1451.6
BDBM50258828
Wt: 1439.5
BDBM50258825
Wt: 1496.6
BDBM50258829
Wt: 1509.6
BDBM50258832
Wt: 1538.6
BDBM50258830
Wt: 366.4
BDBM50312642
Wt: 352.3
BDBM50312643
Wt: 538.4
BDBM50041078
Wt: 273.2
BDBM50130933
Displayed 1 to 15 (of 27 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50004781,50004788,50221815,50258831,50258827,50258824,50258828,50258825,50258829,50258832,50258830,50312642,50312643,50041078,50130933   
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
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50221815
PNG
(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50221815
PNG
(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
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1.04n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50041078
PNG
(CHEMBL3355422)
Show SMILES CCC1(CC)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO
Show InChI InChI=1S/C26H30Cl2FN3O4/c1-3-25(4-2)26(17-9-8-14(27)12-19(17)31-24(26)36)20(16-6-5-7-18(28)21(16)29)22(32-25)23(35)30-11-10-15(34)13-33/h5-9,12,15,20,22,32-34H,3-4,10-11,13H2,1-2H3,(H,30,35)(H,31,36)/t15-,20-,22+,26+/m0/s1
PDB
MMDB

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23n/an/an/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50221815
PNG
(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
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100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Cu/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
PDB
MMDB

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140n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50221815
PNG
(4-({[(6-{N-[(1S)-5-amino-1-carbamoylpentyl]-1-[(3S...)
Show SMILES CC1CC(C)(C)N=C2C1CC1=C(c3cc4C(C)CC(C)(C)Nc4c(c3OC1C2S([O-])(=O)=O)S([O-])(=O)=O)c1c(Cl)c(SCC(=O)NCCCCCC(=O)N([C@@H](CCCCN)C(N)=O)C(=O)[C@H]2CCN(C2)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CCc2ccc(O)cc2)c(Cl)c(Cl)c1C([O-])=O
Show InChI InChI=1S/C94H122Cl3N17O23S3/c1-48-44-93(3,4)110-77-56(48)41-58-71(59-42-57-49(2)45-94(5,6)111-78(57)83(140(134,135)136)80(59)137-79(58)82(77)139(131,132)133)72-73(91(129)130)74(95)76(97)81(75(72)96)138-47-68(119)104-36-15-9-12-21-70(121)114(64(84(101)122)20-13-14-35-98)89(127)53-34-38-113(46-53)90(128)61(19-16-37-105-92(102)103)107-87(125)63(43-67(100)118)108-85(123)60(31-32-66(99)117)106-86(124)62(39-51-17-10-8-11-18-51)109-88(126)65(40-52-24-29-55(116)30-25-52)112(7)69(120)33-26-50-22-27-54(115)28-23-50/h8,10-11,17-18,22-25,27-30,41,48-49,53,57,60-65,80,83,110,115-116H,9,12-16,19-21,26,31-40,42-47,98H2,1-7H3,(H2,99,117)(H2,100,118)(H2,101,122)(H,104,119)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,129,130)(H4,102,103,105)(H,131,132,133)(H,134,135,136)/p-3/t48?,49?,53-,57?,60-,61-,62-,63-,64-,65+,80?,83?/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells


J Med Chem 50: 4976-85 (2007)


Article DOI: 10.1021/jm061404q
BindingDB Entry DOI: 10.7270/Q24X58NW
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258830
PNG
(CHEMBL508699 | N-[2-({2-[(1S,18S,21E,28S,29S,30S)-...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCNC(=O)CN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C66H71N15O19S5/c1-28(82)45-58(89)77-46(29(2)94-7)61-73-39(27-103-61)57(88)78-49-51-52(100-43-18-66(4,92)53(79(5)6)30(3)99-43)65(91)97-20-31-9-8-10-40-44(31)33(21-96-51)50(81(40)93)64(90)98-22-34(69-55(86)37-26-105-63(49)74-37)60-70-35(23-102-60)47-32(59-71-38(25-101-59)56(87)76-45)17-41(83)48(75-47)62-72-36(24-104-62)54(85)68-12-11-67-42(84)19-80-13-15-95-16-14-80/h8-10,17,23-28,30,34,43,45,49,51-53,82-83,92-93H,11-16,18-22H2,1-7H3,(H,67,84)(H,68,85)(H,69,86)(H,76,87)(H,77,89)(H,78,88)/b46-29+/t28-,30+,34+,43+,45+,49+,51+,52+,53-,66+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258827
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C65H70N14O18S5/c1-28(80)44-57(86)75-45(29(2)91-7)60-71-39(27-100-60)56(85)76-48-50-51(97-42-19-65(4,89)52(77(5)6)30(3)96-42)64(88)94-20-31-10-8-11-40-43(31)33(21-93-50)49(79(40)90)63(87)95-22-34(67-54(83)37-26-102-62(48)72-37)59-68-35(23-99-59)46-32(58-69-38(25-98-58)55(84)74-44)18-41(81)47(73-46)61-70-36(24-101-61)53(82)66-12-9-13-78-14-16-92-17-15-78/h8,10-11,18,23-28,30,34,42,44,48,50-52,80-81,89-90H,9,12-17,19-22H2,1-7H3,(H,66,82)(H,67,83)(H,74,84)(H,75,86)(H,76,85)/b45-29+/t28-,30+,34+,42+,44+,48+,50+,51+,52-,65+/m1/s1
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258824
PNG
(CHEMBL467872 | nocathiacin acid)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C58H56N12O18S5/c1-21(71)37-49(76)67-38(22(2)83-7)52-62-31(19-91-52)48(75)68-41-43-44(88-35-12-58(4,81)45(69(5)6)23(3)87-35)57(80)85-13-24-9-8-10-33-36(24)26(14-84-43)42(70(33)82)56(79)86-15-27(59-46(73)29-18-92-54(41)63-29)51-60-28(16-90-51)39-25(50-61-30(17-89-50)47(74)66-37)11-34(72)40(65-39)53-64-32(20-93-53)55(77)78/h8-11,16-21,23,27,35,37,41,43-45,71-72,81-82H,12-15H2,1-7H3,(H,59,73)(H,66,74)(H,67,76)(H,68,75)(H,77,78)/b38-22+/t21-,23+,27+,35+,37+,41+,43+,44+,45-,58+/m1/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258832
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(OC)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C66H72N14O18S5/c1-29(81)45-58(86)76-46(30(2)91-7)61-72-40(28-101-61)57(85)77-49-51-52(98-43-20-66(4,89)53(78(5)6)31(3)97-43)65(88)95-21-32-11-9-12-41-44(32)34(22-94-51)50(80(41)90)64(87)96-23-35(68-55(83)38-27-103-63(49)73-38)60-69-36(24-100-60)47-33(59-70-39(26-99-59)56(84)75-45)19-42(92-8)48(74-47)62-71-37(25-102-62)54(82)67-13-10-14-79-15-17-93-18-16-79/h9,11-12,19,24-29,31,35,43,45,49,51-53,81,89-90H,10,13-18,20-23H2,1-8H3,(H,67,82)(H,68,83)(H,75,84)(H,76,86)(H,77,85)/b46-30+/t29-,31+,35+,43+,45+,49+,51+,52+,53-,66+/m1/s1
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n/an/a 5.07E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258831
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(OC)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCN(C)CC1)[C@@H](C)O
Show InChI InChI=1S/C67H75N15O17S5/c1-30(83)46-59(88)77-47(31(2)93-8)62-73-41(29-102-62)58(87)78-50-52-53(99-44-21-67(4,91)54(79(5)6)32(3)98-44)66(90)96-22-33-12-10-13-42-45(33)35(23-95-52)51(82(42)92)65(89)97-24-36(69-56(85)39-28-104-64(50)74-39)61-70-37(25-101-61)48-34(60-71-40(27-100-60)57(86)76-46)20-43(94-9)49(75-48)63-72-38(26-103-63)55(84)68-14-11-15-81-18-16-80(7)17-19-81/h10,12-13,20,25-30,32,36,44,46,50,52-54,83,91-92H,11,14-19,21-24H2,1-9H3,(H,68,84)(H,69,85)(H,76,86)(H,77,88)(H,78,87)/b47-31+/t30-,32+,36+,44+,46+,50+,52+,53+,54-,67+/m1/s1
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n/an/a 850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50258832
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(OC)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCCN1CCOCC1)[C@@H](C)O
Show InChI InChI=1S/C66H72N14O18S5/c1-29(81)45-58(86)76-46(30(2)91-7)61-72-40(28-101-61)57(85)77-49-51-52(98-43-20-66(4,89)53(78(5)6)31(3)97-43)65(88)95-21-32-11-9-12-41-44(32)34(22-94-51)50(80(41)90)64(87)96-23-35(68-55(83)38-27-103-63(49)73-38)60-69-36(24-100-60)47-33(59-70-39(26-99-59)56(84)75-45)19-42(92-8)48(74-47)62-71-37(25-102-62)54(82)67-13-10-14-79-15-17-93-18-16-79/h9,11-12,19,24-29,31,35,43,45,49,51-53,81,89-90H,10,13-18,20-23H2,1-8H3,(H,67,82)(H,68,83)(H,75,84)(H,76,86)(H,77,85)/b46-30+/t29-,31+,35+,43+,45+,49+,51+,52+,53-,66+/m1/s1
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n/an/a 7.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Cu/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 470n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-2 protease in the absence of DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Cu/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-2 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004788
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Co]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Co/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 2.25E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50312642
PNG
((+)-1-Methoxydiscorhabdin D | CHEMBL1088179)
Show SMILES CO[C@H]1C2=[N+]3CCc4c[nH]c5c(O)c6N[C@@H]7C[C@@]1(C(S7)=CC2=O)c6c3c45
Show InChI InChI=1S/C19H15N3O3S/c1-25-18-15-8(23)4-9-19(18)5-10(26-9)21-14-12(19)16-11-7(2-3-22(15)16)6-20-13(11)17(14)24/h4,6,10,18H,2-3,5H2,1H3,(H2,20,21,23,24)/p+1/t10?,18-,19+/m0/s1
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n/an/a 1.46E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A after 1 hr in the presence of fluorescent peptide Dabcul-QALPETGEE-Edans by fluorimetry


J Nat Prod 73: 258-62 (2010)


Article DOI: 10.1021/np9005629
BindingDB Entry DOI: 10.7270/Q2BV7HM8
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50312643
PNG
((-)-Discorhabdin L | CHEMBL1088180)
Show SMILES O[C@H]1C2=[N+]3CCc4c[nH]c5c(O)c6N[C@@H]7C[C@@]1(C(S7)=CC2=O)c6c3c45
Show InChI InChI=1S/C18H13N3O3S/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24/h3,5,9,17,24H,1-2,4H2,(H2,19,20,22,23)/p+1/t9?,17-,18+/m0/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A after 1 hr in the presence of fluorescent peptide Dabcul-QALPETGEE-Edans by fluorimetry


J Nat Prod 73: 258-62 (2010)


Article DOI: 10.1021/np9005629
BindingDB Entry DOI: 10.7270/Q2BV7HM8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Cu/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 725n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Cu/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 975n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004788
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Co]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Co/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258825
PNG
(2-[(1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCN(C)C)[C@@H](C)O
Show InChI InChI=1S/C62H66N14O17S5/c1-25(77)41-54(83)72-42(26(2)88-9)57-68-36(24-96-57)53(82)73-45-47-48(93-39-16-62(4,86)49(75(7)8)27(3)92-39)61(85)90-17-28-11-10-12-37-40(28)30(18-89-47)46(76(37)87)60(84)91-19-31(64-51(80)34-23-98-59(45)69-34)56-65-32(20-95-56)43-29(55-66-35(22-94-55)52(81)71-41)15-38(78)44(70-43)58-67-33(21-97-58)50(79)63-13-14-74(5)6/h10-12,15,20-25,27,31,39,41,45,47-49,77-78,86-87H,13-14,16-19H2,1-9H3,(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b42-26+/t25-,27+,31+,39+,41+,45+,47+,48+,49-,62+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258828
PNG
((1S,18S,21E,28S,29S,30S)-30-{[(2S,4S,5R,6S)-5-(dim...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)N1CCN(C)CC1)[C@@H](C)O
Show InChI InChI=1S/C63H66N14O17S5/c1-26(78)42-54(83)72-43(27(2)89-8)57-67-36(24-97-57)53(82)73-46-48-49(94-40-17-63(4,87)50(74(5)6)28(3)93-40)62(86)91-18-29-10-9-11-38-41(29)31(19-90-48)47(77(38)88)61(85)92-20-32(64-51(80)34-23-98-59(46)68-34)56-65-33(21-96-56)44-30(55-66-35(22-95-55)52(81)71-42)16-39(79)45(70-44)58-69-37(25-99-58)60(84)76-14-12-75(7)13-15-76/h9-11,16,21-26,28,32,40,42,46,48-50,78-79,87-88H,12-15,17-20H2,1-8H3,(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b43-27+/t26-,28+,32+,40+,42+,46+,48+,49+,50-,63+/m1/s1
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n/an/a 102n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50258829
PNG
(2-(dimethylamino)-N-[2-({2-[(1S,18S,21E,28S,29S,30...)
Show SMILES CO\C(C)=C1\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@](C)(O)[C@@H]([C@H](C)O1)N(C)C)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NCCNC(=O)CN(C)C)[C@@H](C)O
Show InChI InChI=1S/C64H69N15O18S5/c1-26(80)43-56(87)75-44(27(2)92-9)59-71-37(25-100-59)55(86)76-47-49-50(97-41-16-64(4,90)51(78(7)8)28(3)96-41)63(89)94-18-29-11-10-12-38-42(29)31(19-93-49)48(79(38)91)62(88)95-20-32(67-53(84)35-24-102-61(47)72-35)58-68-33(21-99-58)45-30(57-69-36(23-98-57)54(85)74-43)15-39(81)46(73-45)60-70-34(22-101-60)52(83)66-14-13-65-40(82)17-77(5)6/h10-12,15,21-26,28,32,41,43,47,49-51,80-81,90-91H,13-14,16-20H2,1-9H3,(H,65,82)(H,66,83)(H,67,84)(H,74,85)(H,75,87)(H,76,86)/b44-27+/t26-,28+,32+,41+,43+,47+,49+,50+,51-,64+/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AT2 receptor (unknown origin)


Bioorg Med Chem Lett 19: 3531-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.144
BindingDB Entry DOI: 10.7270/Q2639PNQ
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50130933
PNG
(CHEMBL3633186)
Show SMILES NC(=N)c1ccc(Nc2ncnc(N)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N7O2/c12-9(13)6-1-3-7(4-2-6)17-11-8(18(19)20)10(14)15-5-16-11/h1-5H,(H3,12,13)(H3,14,15,16,17)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay


Bioorg Med Chem Lett 25: 5449-53 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.095
BindingDB Entry DOI: 10.7270/Q2R2136F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50041078
PNG
(CHEMBL3355422)
Show SMILES CCC1(CC)N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)NCC[C@H](O)CO
Show InChI InChI=1S/C26H30Cl2FN3O4/c1-3-25(4-2)26(17-9-8-14(27)12-19(17)31-24(26)36)20(16-6-5-7-18(28)21(16)29)22(32-25)23(35)30-11-10-15(34)13-33/h5-9,12,15,20,22,32-34H,3-4,10-11,13H2,1-2H3,(H,30,35)(H,31,36)/t15-,20-,22+,26+/m0/s1
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NCI pathway
Reactome pathway
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n/an/a 175n/an/an/an/an/an/a



University of Michigan Comprehensive Cancer Center and Departments of Internal Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding ...


J Med Chem 57: 10486-98 (2014)


Article DOI: 10.1021/jm501541j
BindingDB Entry DOI: 10.7270/Q2HH6MQK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50004781
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Cu]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Cu/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a>7.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 2 pol protein


(Human immunodeficiency virus 2)
BDBM50004788
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES CC1=C(CCC(O)=O)\C2=C\c3c(CCC(O)=O)c(C)c4\C=C5/N=C(/C=c6/c(C(COC(=O)C7=CC7)OC(=O)C7=CC7)c(C)\c(=C\C1=N2)n6[Co]n34)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1
Show InChI InChI=1S/C50H46N4O12.Co/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27;/h5,7,9,11,17-20,41-42H,6,8,10,12-16,21-22H2,1-4H3,(H4,51,52,53,54,55,56,57,58);/q;+2/p-2/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-;
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-2 protease in 5%DMSO


J Med Chem 35: 3426-8 (1992)


Article DOI: 10.1021/jm00096a020
BindingDB Entry DOI: 10.7270/Q27W6CTB
More data for this
Ligand-Target Pair