BindingDB

null

SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12

InChI Key InChIKey=GTVPOLSIJWJJNY-UHFFFAOYSA-N

PDB links: 2 PDB IDs match this monomer. 5 PDB IDs contain this monomer as substructures. 5 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 5718

Cyclin-dependent kinase 2/G1/S-specific cyclin-E1(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

BDBM5718(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)copy SMILEScopy InChI

IC50: 7.00E+3nMAssay Description: The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2C24TNPPubMed PDB

3D Structure (crystal)

Cyclin-dependent kinase 2/G1/S-specific cyclin-E1(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

BDBM5718(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)copy SMILEScopy InChI

IC50: 1.20E+3nMpH: 7.4 T: 2°CAssay Description:Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/[gamma-32P] ATP. 32P...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2CZ35D8PubMed PDB

3D Structure (crystal)

Cyclin-dependent kinase 2/G1/S-specific cyclin-E1(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

BDBM5718(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)copy SMILEScopy InChI

IC50: 7.08E+3nMAssay Description:Inhibition of CDK2/Cyclin E (unknown origin)More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q22J6DQDPubMed PDB

3D Structure (crystal)

Cyclin-dependent kinase 2/G1/S-specific cyclin-E1(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

BDBM5718(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)copy SMILEScopy InChI

IC50: 5.00E+3nMAssay Description:Inhibition of CDK2/cyclin EMore data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2GQ71MBPubMed PDB

3D Structure (crystal)

Targets 21 ▿
- Cyclin-dependent kinase 2 5
- Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B 5
- Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 5
- Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 4
- Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B1/G2/mitotic-specific cyclin-B2/G2/mitotic-specific cyclin-B3 4
- Cyclin-dependent kinase 1 3
- Cyclin-dependent kinase 2/G1/S-specific cyclin-E1/G1/S-specific cyclin-E2 3
- Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2 3
- Mitogen-activated protein kinase 1 2
- Mitogen-activated protein kinase 3 2
- MO15-related protein kinase Pfmrk 2
- Cyclin-dependent kinase 5 2
- Cyclin-dependent kinase 4 2
- Cyclin-dependent kinase 5 activator 1 2
- Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 2
- Cyclin-A2/Cyclin-dependent kinase 2 1
- cAMP-dependent protein kinase catalytic subunit alpha/beta/gamma 1
- Platelet-derived growth factor receptor alpha/beta 1
- Voltage-dependent N-type calcium channel subunit alpha-1B 1
- Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 1
- Mitogen-activated protein kinase 14 1
Publications 30 ▿
- J Med Chem 45: 2366-78 (2002) 7
- AAPS J 8: 204-21 (2006) 4
- Bioorg Med Chem 17: 1079-87 (2009) 3
- J Med Chem 43: 4126-34 (2000) 3
- Structure 6: 1117-28 (1998) 2
- J Med Chem 43: 4098-108 (2000) 2
- Bioorg Med Chem Lett 10: 461-4 (2000) 2
- Bioorg Med Chem Lett 19: 6608-12 (2009) 2
- Bioorg Med Chem Lett 13: 2989-92 (2003) 2
- Bioorg Med Chem 7: 1281-93 (1999) 2
- J Med Chem 43: 2506-13 (2000) 2
- J Med Chem 47: 5418-26 (2004) 1
- J Med Chem 51: 1048-52 (2008) 1
- Bioorg Med Chem Lett 12: 3283-6 (2002) 1
- Eur J Med Chem 45: 4316-30 (2010) 1
- Proc Natl Acad Sci USA 104: 20523-8 (2007) 1
- ACS Med Chem Lett 3: 985-990 (2012) 1
- Eur J Med Chem 108: 701-19 (2016) 1
- Eur J Med Chem 45: 1158-66 (2010) 1
- Eur J Med Chem 46: 5825-32 (2011) 1
- J Med Chem 46: 3877-82 (2003) 1
- Bioorg Med Chem 20: 4895-900 (2012) 1
- Bioorg Med Chem Lett 7: 2697-2702 (1997) 1
- Bioorg Med Chem Lett 8: 793-8 (1998) 1
- J Med Chem 48: 6843-54 (2005) 1
- J Med Chem 43: 1282-92 (2000) 1
- J Med Chem 40: 408-12 (1997) 1
- Bioorg Med Chem 26: 309-339 (2018) 1
- Bioorg Med Chem Lett 12: 1129-32 (2002) 1
- Eur J Med Chem 45: 379-86 (2010) 1
Institutions 25 ▿
- [Aventis Pharma Deutschland GmbH] 7
- [Institut Curie] 6
- [Georgetown University] 4
- [Institute of Molecular Physiology, Bristol-Myers Squibb Pharmaceutical Research Institute] 3
- [Institute of Molecular Physiology, Bristol-Myers Squibb Pharmaceutical Research Institute] 3
- [TBA, Ewha Womans University, Palacky University, University of Texas Southwestern Medical Center at Dallas, Academy of Sciences of the Czech Republic, National Organization for Drug Control& Research, AMRI] 2
- [TBA, Ewha Womans University, Palacky University, University of Texas Southwestern Medical Center at Dallas, Academy of Sciences of the Czech Republic, National Organization for Drug Control& Research, AMRI] 2
- [TBA, Ewha Womans University, Palacky University, University of Texas Southwestern Medical Center at Dallas, Academy of Sciences of the Czech Republic, National Organization for Drug Control& Research, AMRI] 2
- [TBA, Ewha Womans University, Palacky University, University of Texas Southwestern Medical Center at Dallas, Academy of Sciences of the Czech Republic, National Organization for Drug Control& Research, AMRI] 2
- [TBA, Ewha Womans University, Palacky University, University of Texas Southwestern Medical Center at Dallas, Academy of Sciences of the Czech Republic, National Organization for Drug Control& Research, AMRI] 2
- [TBA, Ewha Womans University, Palacky University, University of Texas Southwestern Medical Center at Dallas, Academy of Sciences of the Czech Republic, National Organization for Drug Control& Research, AMRI] 2
- [TBA, Ewha Womans University, Palacky University, University of Texas Southwestern Medical Center at Dallas, Academy of Sciences of the Czech Republic, National Organization for Drug Control& Research, AMRI] 2
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
- [Charles University, Palack£ University and Institute of Experimental Botany, University of Jordan, University of KwaZulu-Natal, Changzhou University, Institute of Molecular and Cell Biology, University of Tours, Universidad Nacional Aut£noma de M£xico, University of Patras, Universidad San Pablo CEU, Institute of Research, Walter Reed Army Institute of Research, University of Oxford] 1
Affinity: 5 to 2.0E+6 nM▿
- IC50 51
- EC50 1
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 3
Catalog Cmpds: 1