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BDBM50067593 CHEBI:44032::Crixivan::INDINAVIR::Indinavir::L-735524::MK-639::US10806794, Compound Indinavir

SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12

InChI Key: InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N

Data: 11 KI  13 IC50  3 Kd  2 EC50

PDB links: 15 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50067593   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.120n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 53: 607-15 (2010)


Article DOI: 10.1021/jm901165g
BindingDB Entry DOI: 10.7270/Q29Z97R7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.380n/an/an/an/an/an/an/an/a



CSIR-National Chemical Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV protease expressed in inclusion bodies of Escherichia coli BL21 (DE3)

J Med Chem 61: 3779-3798 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00718
BindingDB Entry DOI: 10.7270/Q2GT5QTK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.520n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli

J Med Chem 51: 1053-7 (2008)


Article DOI: 10.1021/jm070680h
BindingDB Entry DOI: 10.7270/Q20Z7629
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.880n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 13n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 21n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease M46I/A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 33n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Esch...

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
HIV-1 protease


(Human immunodeficiency virus)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 56n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease V32I/I47A mutant expressed in Escherichia coli by spectrophotometric assay

J Med Chem 51: 4839-43 (2008)


Article DOI: 10.1021/jm8002334
BindingDB Entry DOI: 10.7270/Q24B344W
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 540n/an/an/an/an/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 57: 6266-72 (2014)


Article DOI: 10.1021/jm500402c
BindingDB Entry DOI: 10.7270/Q270836R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 739n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem 16: 1299-308 (2008)


Article DOI: 10.1016/j.bmc.2007.10.062
BindingDB Entry DOI: 10.7270/Q2RJ4N8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bile salt export pump


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 2.12E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...

Toxicol Sci 136: 216-41 (2013)


BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 8.30E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...

Toxicol Sci 136: 216-41 (2013)


BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...

Toxicol Sci 136: 216-41 (2013)


BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 2.12E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards nicotinic acetylcholine receptor (nACh) using [3H](-)-nicotine as radioligand in rat brain

Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
BindingDB Entry DOI: 10.7270/Q26Q20JN
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 2.12E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell plasma membrane vesicles assessed as reduction in ATP-dependent [3H]-...

Hepatology 60: 1015-22 (2014)


Article DOI: 10.1002/hep.27206
BindingDB Entry DOI: 10.7270/Q2TF00N2
More data for this
Ligand-Target Pair
Pregnane X receptor


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/an/an/a 1.58E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis

Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 1.36E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/an/a 1.20n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4

Bioorg Med Chem 20: 4838-47 (2012)


Article DOI: 10.1016/j.bmc.2012.05.070
BindingDB Entry DOI: 10.7270/Q20P12WC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/an/a 1.40n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1

Bioorg Med Chem 20: 4838-47 (2012)


Article DOI: 10.1016/j.bmc.2012.05.070
BindingDB Entry DOI: 10.7270/Q20P12WC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/an/a 5.5n/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1

Bioorg Med Chem 20: 4838-47 (2012)


Article DOI: 10.1016/j.bmc.2012.05.070
BindingDB Entry DOI: 10.7270/Q20P12WC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Bioorg Med Chem Lett 18: 5406-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.044
BindingDB Entry DOI: 10.7270/Q29K4F1M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 0.880n/an/an/an/an/a25



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...

Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a<10n/an/an/an/an/an/a



Beijing Institute of Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease

Eur J Med Chem 45: 4096-103 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.070
BindingDB Entry DOI: 10.7270/Q2C53PP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adrenaline alpha1


(RAT)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 6.17E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in OCT1-expressing HeLa cells

Drug Metab Dispos 28: 329-34 (2000)


BindingDB Entry DOI: 10.7270/Q2DF6V3S
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 NL4-3 protease

Bioorg Med Chem Lett 17: 5432-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.040
BindingDB Entry DOI: 10.7270/Q2DF6V0F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
HIV-1 protease


(Human immunodeficiency virus)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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US Patent
n/an/a 10.5n/an/an/an/an/an/a



Nektar Therapeutics

US Patent


Assay Description
Protease inhibitors (PI) are used to treat HIV infection by preventing viral assembly and maturation through the inhibition of HIV-1 protease activit...

US Patent US10806794 (2020)

More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 3.15E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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antibodypedia
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...

Toxicol Sci 136: 216-41 (2013)


BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a<10n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence ass...

Bioorg Med Chem Lett 24: 2465-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.008
BindingDB Entry DOI: 10.7270/Q20C4ZRC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)