Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50004012 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Integrase
(Human immunodeficiency virus 1) | BDBM50123449
(CHEMBL437996 | Chloropeptin II | ISOCOMPLESTATIN)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88) | PDB
UniProtKB/TrEMBL
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50366855
(CHEMBL525803 | Chloropeptin)Show SMILES CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3cccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c(O)c(Cl)c4)C1=O)c[nH]c35)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478734
(CHEMBL448564)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@H](N)Cc3c[nH]c4c(cccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)cc1)c3O)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C45H36Cl4N6O10/c1-55-32(45(63)64)9-18-5-7-23(8-6-18)65-33-16-19-10-26(38(33)56)25-4-2-3-24-22(17-51-37(24)25)15-31(50)41(59)52-35(20-11-27(46)39(57)28(47)12-20)42(60)53-34(19)43(61)54-36(44(55)62)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,51,56-58H,9,15,50H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H,63,64)/t31-,32+,34-,35-,36-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50123449
(CHEMBL437996 | Chloropeptin II | ISOCOMPLESTATIN)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88) | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of disintegration activity of HIV1 integrase catalytic core domain (50 to 212) |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50123449
(CHEMBL437996 | Chloropeptin II | ISOCOMPLESTATIN)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88) | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of disintegration activity of HIV1 intact integrase |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478738
(CHEMBL507121)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4c(cccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C53H38Cl6N6O13/c1-65-37(53(76)77)9-20-5-7-26(8-6-20)78-38-18-21-10-29(44(38)67)28-4-2-3-27-25(19-60-42(27)28)17-36(61-51(74)43(66)24-15-34(58)47(70)35(59)16-24)48(71)62-40(22-11-30(54)45(68)31(55)12-22)49(72)63-39(21)50(73)64-41(52(65)75)23-13-32(56)46(69)33(57)14-23/h2-8,10-16,18-19,36-37,39-41,60,67-70H,9,17H2,1H3,(H,61,74)(H,62,71)(H,63,72)(H,64,73)(H,76,77)/t36-,37+,39-,40-,41-/m1/s1 | PDB
UniProtKB/TrEMBL
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478735
(CHEBI:65655 | COMPLESTATINS A)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](CC3C(=O)Nc4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1 | PDB
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478740
(CHEBI:65656 | COMPLESTATIN B)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](CC3(O)C(=O)Nc4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44-,45-,46-,47-,61?/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50123449
(CHEMBL437996 | Chloropeptin II | ISOCOMPLESTATIN)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88) | PDB
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| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integration activity of HIV1 intact integrase |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478736
(CHEMBL505739)Show SMILES CN[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(C[C@@H](N)C(=O)N[C@H](c5cc(Cl)c(O)c(Cl)c5)C(=O)N[C@H]3C(=O)N[C@@H](C(O)=O)c3cc(Cl)c(O)c(Cl)c3)c[nH]c24)cc1)C(O)=O |r| Show InChI InChI=1S/C45H38Cl4N6O11/c1-51-32(44(62)63)9-18-5-7-23(8-6-18)66-33-16-19-10-26(38(33)56)25-4-2-3-24-22(17-52-37(24)25)15-31(50)41(59)53-35(20-11-27(46)39(57)28(47)12-20)42(60)54-34(19)43(61)55-36(45(64)65)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,51-52,56-58H,9,15,50H2,1H3,(H,53,59)(H,54,60)(H,55,61)(H,62,63)(H,64,65)/t31-,32+,34-,35-,36-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50123449
(CHEMBL437996 | Chloropeptin II | ISOCOMPLESTATIN)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88) | PDB
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| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50366855
(CHEMBL525803 | Chloropeptin)Show SMILES CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3cccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c(O)c(Cl)c4)C1=O)c[nH]c35)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478734
(CHEMBL448564)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@H](N)Cc3c[nH]c4c(cccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)cc1)c3O)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C45H36Cl4N6O10/c1-55-32(45(63)64)9-18-5-7-23(8-6-18)65-33-16-19-10-26(38(33)56)25-4-2-3-24-22(17-51-37(24)25)15-31(50)41(59)52-35(20-11-27(46)39(57)28(47)12-20)42(60)53-34(19)43(61)54-36(44(55)62)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,51,56-58H,9,15,50H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H,63,64)/t31-,32+,34-,35-,36-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478739
(CHEMBL448271)Show SMILES CN([C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(C[C@@H](N)C(=O)N[C@H](c5cc(Cl)c(O)c(Cl)c5)C(=O)N[C@H]3C(O)=O)c[nH]c24)cc1)C(O)=O)C(=O)[C@H](N)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C45H38Cl4N6O11/c1-55(43(61)34(51)19-11-27(46)39(57)28(47)12-19)32(44(62)63)9-18-5-7-23(8-6-18)66-33-16-20-10-26(38(33)56)25-4-2-3-24-22(17-52-37(24)25)15-31(50)41(59)53-35(42(60)54-36(20)45(64)65)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,52,56-58H,9,15,50-51H2,1H3,(H,53,59)(H,54,60)(H,62,63)(H,64,65)/t31-,32+,34-,35-,36-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478738
(CHEMBL507121)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4c(cccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C53H38Cl6N6O13/c1-65-37(53(76)77)9-20-5-7-26(8-6-20)78-38-18-21-10-29(44(38)67)28-4-2-3-27-25(19-60-42(27)28)17-36(61-51(74)43(66)24-15-34(58)47(70)35(59)16-24)48(71)62-40(22-11-30(54)45(68)31(55)12-22)49(72)63-39(21)50(73)64-41(52(65)75)23-13-32(56)46(69)33(57)14-23/h2-8,10-16,18-19,36-37,39-41,60,67-70H,9,17H2,1H3,(H,61,74)(H,62,71)(H,63,72)(H,64,73)(H,76,77)/t36-,37+,39-,40-,41-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478735
(CHEBI:65655 | COMPLESTATINS A)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](CC3C(=O)Nc4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478740
(CHEBI:65656 | COMPLESTATIN B)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](CC3(O)C(=O)Nc4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44-,45-,46-,47-,61?/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478737
(CHEMBL506051)Show SMILES CN[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(C[C@@H](N)C(=O)N[C@H](c5cc(Cl)c(O)c(Cl)c5)C(=O)N[C@H]3C(O)=O)c[nH]c24)cc1)C(O)=O |r| Show InChI InChI=1S/C37H33Cl2N5O9/c1-41-27(36(49)50)9-16-5-7-20(8-6-16)53-28-14-17-10-23(32(28)45)22-4-2-3-21-19(15-42-31(21)22)13-26(40)34(47)43-29(35(48)44-30(17)37(51)52)18-11-24(38)33(46)25(39)12-18/h2-8,10-12,14-15,26-27,29-30,41-42,45-46H,9,13,40H2,1H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t26-,27+,29-,30-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478736
(CHEMBL505739)Show SMILES CN[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(C[C@@H](N)C(=O)N[C@H](c5cc(Cl)c(O)c(Cl)c5)C(=O)N[C@H]3C(=O)N[C@@H](C(O)=O)c3cc(Cl)c(O)c(Cl)c3)c[nH]c24)cc1)C(O)=O |r| Show InChI InChI=1S/C45H38Cl4N6O11/c1-51-32(44(62)63)9-18-5-7-23(8-6-18)66-33-16-19-10-26(38(33)56)25-4-2-3-24-22(17-52-37(24)25)15-31(50)41(59)53-35(20-11-27(46)39(57)28(47)12-20)42(60)54-34(19)43(61)55-36(45(64)65)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,51-52,56-58H,9,15,50H2,1H3,(H,53,59)(H,54,60)(H,55,61)(H,62,63)(H,64,65)/t31-,32+,34-,35-,36-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478739
(CHEMBL448271)Show SMILES CN([C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(C[C@@H](N)C(=O)N[C@H](c5cc(Cl)c(O)c(Cl)c5)C(=O)N[C@H]3C(O)=O)c[nH]c24)cc1)C(O)=O)C(=O)[C@H](N)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C45H38Cl4N6O11/c1-55(43(61)34(51)19-11-27(46)39(57)28(47)12-19)32(44(62)63)9-18-5-7-23(8-6-18)66-33-16-20-10-26(38(33)56)25-4-2-3-24-22(17-52-37(24)25)15-31(50)41(59)53-35(42(60)54-36(20)45(64)65)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,52,56-58H,9,15,50-51H2,1H3,(H,53,59)(H,54,60)(H,62,63)(H,64,65)/t31-,32+,34-,35-,36-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50478737
(CHEMBL506051)Show SMILES CN[C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(C[C@@H](N)C(=O)N[C@H](c5cc(Cl)c(O)c(Cl)c5)C(=O)N[C@H]3C(O)=O)c[nH]c24)cc1)C(O)=O |r| Show InChI InChI=1S/C37H33Cl2N5O9/c1-41-27(36(49)50)9-16-5-7-20(8-6-16)53-28-14-17-10-23(32(28)45)22-4-2-3-21-19(15-42-31(21)22)13-26(40)34(47)43-29(35(48)44-30(17)37(51)52)18-11-24(38)33(46)25(39)12-18/h2-8,10-12,14-15,26-27,29-30,41-42,45-46H,9,13,40H2,1H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t26-,27+,29-,30-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 integrase strand transfer activity |
J Nat Prod 64: 874-82 (2001)
Article DOI: 10.1021/np000632z
BindingDB Entry DOI: 10.7270/Q22N552N |
More data for this
Ligand-Target Pair | |
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