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BDBM50489369 CHEMBL1232930::GRL-0519

SMILES: [H][C@@]12OCC[C@]1([H])[C@@]1([H])[C@H](CO[C@@]1([H])O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1

InChI Key: InChIKey=QWMNYFXRFHGYGS-DDGGWZRMSA-N

Data: 7 KI

PDB links: 9 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50489369   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
PDB

UniProtKB/TrEMBL

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0.5n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wildtype protease using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition mea...


J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease R8Q mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition m...


J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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UniProtKB/TrEMBL

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3.20n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease V82A mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...


J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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UniProtKB/TrEMBL

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3.5n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease I54M mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...


J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
PDB

UniProtKB/TrEMBL

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5.90n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 56: 6792-802 (2013)


Article DOI: 10.1021/jm400768f
BindingDB Entry DOI: 10.7270/Q2K07764
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)
BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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8.90n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease D30N mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...


J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)
BDBM50489369
PNG
(CHEMBL1232930 | GRL-0519)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2O[C@@H]3OCC[C@@H]3[C@@H]12
Show InChI InChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
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31n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease I50V mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition ...


J Med Chem 56: 1074-83 (2013)


Article DOI: 10.1021/jm301519z
BindingDB Entry DOI: 10.7270/Q2542RH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)