BindingDB

null

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

PDB links: 15 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50067593

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Ki: 0.120nMAssay Description:Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assayMore data for this Ligand-Target Pair

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Details Article
BindingDB Entry DOI: 10.7270/Q24B344WPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Ki: 0.300nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assayMore data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q29Z97R7PubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Ki: 0.520nMAssay Description:Inhibition of HIV1 protease expressed in Escherichia coliMore data for this Ligand-Target Pair

PDB
UniProtKB/TrEMBL
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Details Article
BindingDB Entry DOI: 10.7270/Q20Z7629PubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Ki: 0.540nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair

PDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar

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BindingDB Entry DOI: 10.7270/Q270836RPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Ki: 0.739nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair

PDB
UniProtKB/TrEMBL
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Details Article
BindingDB Entry DOI: 10.7270/Q2RJ4N8XPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Kd: 1.20nMAssay Description:Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4More data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q20P12WCPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Kd: 1.40nMAssay Description:Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1More data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q20P12WCPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

Kd: 5.5nMAssay Description:Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1More data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q20P12WCPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

IC50: 0.400nMAssay Description:Inhibition of HIV1 proteaseMore data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q29K4F1MPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

IC50: 0.880nMT: 2°CAssay 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...More data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q2FT8NQ7PubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

IC50: 10nMAssay Description:Inhibition of HIV1 recombinant proteaseMore data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q2C53PP4PubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

IC50: 0.600nMAssay Description:Inhibition of wild type HIV1 NL4-3 proteaseMore data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q2DF6V0FPubMed PDB

3D Structure (crystal)

Protease(Human immunodeficiency virus 1 (HIV-1))
Academy of Sciences of the Czech Republic

Curated by ChEMBL

BDBM50067593(CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...)copy SMILEScopy InChI

IC50: 10nMAssay 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...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q20C4ZRCPubMed PDB

3D Structure (crystal)

Targets 11 ▿
- Protease 13
- HIV-1 protease 6
- Bile salt export pump 3
- Replicase polyprotein 1ab 2
- Nuclear receptor subfamily 1 group I member 2 2
- ATP-binding cassette sub-family C member 3 1
- Gag-Pol polyprotein [489-587,G537V,H558K,V571A] 1
- ATP-binding cassette sub-family C member 4 1
- Gag-Pol polyprotein [489-587] 1
- Solute carrier family 22 member 1 1
- ATP-binding cassette sub-family C member 2 1
Publications 18 ▿
- J Med Chem 51: 4839-43 (2008) 6
- Toxicol Sci 136: 216-41 (2013) 4
- Bioorg Med Chem 20: 4838-47 (2012) 3
- Drug Metab Dispos 39: 151-9 (2010) 2
- US Patent US10806794 (2020) 1
- Bioorg Med Chem Lett 17: 5432-6 (2007) 1
- J Med Chem 61: 3779-3798 (2018) 1
- Eur J Med Chem 45: 4096-103 (2010) 1
- Bioorg Med Chem 16: 1299-308 (2008) 1
- Drug Metab Dispos 28: 329-34 (2000) 1
- J Med Chem 51: 1053-7 (2008) 1
- J Med Chem 53: 607-15 (2010) 1
- J Med Chem 57: 6266-72 (2014) 1
- Toxicol Sci 118: 485-500 (2010) 1
- Bioorg Med Chem Lett 24: 2465-8 (2014) 1
- Bioorg Med Chem Lett 18: 5406-10 (2008) 1
- Hepatology 60: 1015-22 (2014) 1
- Bioorg Med Chem Lett 25: 1880-3 (2015) 1
Institutions 17 ▿
- [Academy of Sciences of the Czech Republic] 6
- [Amgen Inc] 4
- [Universidad de Santiago de Compostela] 3
- [Uppsala University, National Institutes of Health Chemical Genomics Center] 2
- [Uppsala University, National Institutes of Health Chemical Genomics Center] 2
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
- [CSIR-National Chemical Laboratory, Merck Research Laboratories, Pfizer Inc., Beijing Institute of Biotechnology, Dainippon Sumitomo Pharma Co., Ltd., Philipps-Universit£t Marburg, University of Minnesota, University of California, Chinese Academy of Medical Sciences and Peking Union Medical College, Shandong University, Nektar Therapeutics, Amgen Inc.] 1
Affinity: 0.12 to 1.3E+5 nM▿
- Ki 12
- IC50 15
- Kd 3
- EC50 2
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1