Found 27 hits with Last Name = 'desai' and Initial = 'd' 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 |
|---|
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523562
(CHEMBL4474072)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38+,39+,40+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523568
(CHEMBL4447493)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN)C(C)(C)C |r| Show InChI InChI=1S/C40H55N7O8/c1-39(2,3)33(44-37(51)53-7)35(49)43-30(22-26-14-10-9-11-15-26)31(55-32(48)23-41)25-47(46-36(50)34(40(4,5)6)45-38(52)54-8)24-27-17-19-28(20-18-27)29-16-12-13-21-42-29/h9-21,30-31,33-34H,22-25,41H2,1-8H3,(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t30-,31-,33+,34+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523569
(CHEMBL4463796)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C)C(C)(C)C |r| Show InChI InChI=1S/C42H59N7O8/c1-41(2,3)35(45-39(53)55-9)37(51)44-32(24-28-16-12-11-13-17-28)33(57-34(50)27-48(7)8)26-49(47-38(52)36(42(4,5)6)46-40(54)56-10)25-29-19-21-30(22-20-29)31-18-14-15-23-43-31/h11-23,32-33,35-36H,24-27H2,1-10H3,(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t32-,33-,35+,36+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523559
(CHEMBL4573907)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37-,38-,39+,40+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523561
(CHEMBL4437104)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37-,38-,39+,40+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523560
(CHEMBL4300203)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34-,35+,36+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523558
(CHEMBL4460401)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38-,39+,40+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523567
(CHEMBL4522729)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34+,35+,36+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523566
(CHEMBL4574382)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37+,38+,39-,40-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523565
(CHEMBL4542773)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](C)N)C(C)(C)C |r| Show InChI InChI=1S/C41H57N7O8/c1-26(42)37(51)56-32(31(23-27-15-11-10-12-16-27)44-35(49)33(40(2,3)4)45-38(52)54-8)25-48(47-36(50)34(41(5,6)7)46-39(53)55-9)24-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,26,31-34H,23-25,42H2,1-9H3,(H,44,49)(H,45,52)(H,46,53)(H,47,50)/t26-,31+,32+,33-,34-/m1/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523564
(CHEMBL4525849)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](C)N)C(C)(C)C |r| Show InChI InChI=1S/C41H57N7O8/c1-26(42)37(51)56-32(31(23-27-15-11-10-12-16-27)44-35(49)33(40(2,3)4)45-38(52)54-8)25-48(47-36(50)34(41(5,6)7)46-39(53)55-9)24-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,26,31-34H,23-25,42H2,1-9H3,(H,44,49)(H,45,52)(H,46,53)(H,47,50)/t26-,31-,32-,33+,34+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50523563
(CHEMBL4554438)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37-,38+,39+,40+/m0/s1 | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 protease activity |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50481946
(CHEMBL1077183)Show SMILES O=[#6](-[#6]-[#6]-[#6]-[#6]-[#6][Se;v2]C#N)-[#7]-c1ccccc1 Show InChI InChI=1S/C13H16N2OSe/c14-11-17-10-6-2-5-9-13(16)15-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Pennsylvania State Hershey College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of human HDAC in human HeLa cell nuclear extract after 15 mins by colorimetric assay |
Bioorg Med Chem Lett 20: 2044-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.07.068
BindingDB Entry DOI: 10.7270/Q2DF6V2B |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Pennsylvania State Hershey College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of human HDAC in human HeLa cell nuclear extract after 15 mins by colorimetric assay |
Bioorg Med Chem Lett 20: 2044-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.07.068
BindingDB Entry DOI: 10.7270/Q2DF6V2B |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
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Pennsylvania State Hershey College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of human HDAC in human HeLa cell nuclear extract after 15 mins by colorimetric assay |
Bioorg Med Chem Lett 20: 2044-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.07.068
BindingDB Entry DOI: 10.7270/Q2DF6V2B |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
UDP-glucuronosyltransferase 1A1
(Homo sapiens (Human)) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | UniProtKB/SwissProt
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human UGT1A1 using bilirubin as substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Homo sapiens (Human)) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | UniProtKB/SwissProt
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of UGT1A1 in human liver microsomes using beta-estradiol as substrate preincubated for 5 mins followed by substrate addition and measured ... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Homo sapiens (Human)) | BDBM50523559
(CHEMBL4573907)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37-,38-,39+,40+/m0/s1 | UniProtKB/SwissProt
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| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of UGT1A1 in human liver microsomes using beta-estradiol as substrate preincubated for 5 mins followed by substrate addition and measured ... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Homo sapiens (Human)) | BDBM50523559
(CHEMBL4573907)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37-,38-,39+,40+/m0/s1 | UniProtKB/SwissProt
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| n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human UGT1A1 using bilirubin as substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Rattus norvegicus) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | MMDB
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| n/a | n/a | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of UGT1A1 in rat liver microsomes using beta-estradiol as substrate preincubated for 5 mins followed by substrate addition and measured af... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Rattus norvegicus) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | MMDB
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| n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant rat UGT1A1 using beta-estradiol as substrate preincubated for 5 mins followed by substrate addition and measured after 40 m... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Rattus norvegicus) | BDBM50523559
(CHEMBL4573907)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37-,38-,39+,40+/m0/s1 | MMDB
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| n/a | n/a | 1.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant rat UGT1A1 using beta-estradiol as substrate preincubated for 5 mins followed by substrate addition and measured after 40 m... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Rattus norvegicus) | BDBM50523559
(CHEMBL4573907)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37-,38-,39+,40+/m0/s1 | MMDB
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| n/a | n/a | 1.95E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of UGT1A1 in rat liver microsomes using beta-estradiol as substrate preincubated for 5 mins followed by substrate addition and measured af... |
J Med Chem 62: 3553-3574 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00002
BindingDB Entry DOI: 10.7270/Q2BP066S |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50455630
(CHEMBL4216648)Show SMILES Cl.Cl.COC(=O)N[C@H](C(=O)NN(C[C@H](OC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(OC(=O)[C@@H](N)C(C)C)C(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C48H69N7O11.2ClH/c1-29(2)37(49)41(57)65-43(30(3)4)66-46(61)51-35(26-31-18-14-13-15-19-31)36(64-42(58)39(48(8,9)10)53-45(60)63-12)28-55(54-40(56)38(47(5,6)7)52-44(59)62-11)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34;;/h13-25,29-30,35-39,43H,26-28,49H2,1-12H3,(H,51,61)(H,52,59)(H,53,60)(H,54,56);2*1H/t35-,36-,37-,38+,39+,43?;;/m0../s1 | PDB
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| n/a | n/a | n/a | n/a | 5.30 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 NL4-3 protease assessed as decrease in viral replication in human MT2 cells after 4 days by luciferase reporter gene assay |
J Med Chem 61: 4176-4188 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00277
BindingDB Entry DOI: 10.7270/Q2QF8WGP |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM50455631
(CHEMBL4208792)Show SMILES Cl.Cl.COC(=O)N[C@H](C(=O)NN(C[C@H](OC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](N)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7.2ClH/c1-37(2,3)31(41-35(47)49-7)33(45)43-44(23-26-17-19-27(20-18-26)29-16-12-13-21-40-29)24-30(28(39)22-25-14-10-9-11-15-25)51-34(46)32(38(4,5)6)42-36(48)50-8;;/h9-21,28,30-32H,22-24,39H2,1-8H3,(H,41,47)(H,42,48)(H,43,45);2*1H/t28-,30-,31+,32+;;/m0../s1 | PDB
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| n/a | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 NL4-3 protease assessed as decrease in viral replication in human MT2 cells after 4 days by luciferase reporter gene assay |
J Med Chem 61: 4176-4188 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00277
BindingDB Entry DOI: 10.7270/Q2QF8WGP |
More data for this
Ligand-Target Pair | |
Protease
(Human immunodeficiency virus 1 (HIV-1)) | BDBM13934
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 0.700 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of HIV1 NL4-3 protease assessed as decrease in viral replication in human MT2 cells after 4 days by luciferase reporter gene assay |
J Med Chem 61: 4176-4188 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00277
BindingDB Entry DOI: 10.7270/Q2QF8WGP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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