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Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with Target = 'Cyclin-A2'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cyclin-A2


(Homo sapiens (Human))
BDBM50059785
PNG
(CHEMBL3393766)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1/C48H81N17O9/c1-6-28(4)38(45(72)64-37(46(73)74)23-30-14-8-7-9-15-30)65-44(71)36(22-27(2)3)63-43(70)35(18-13-21-57-48(53)54)62-42(69)34(17-12-20-56-47(51)52)61-41(68)33(16-10-11-19-49)60-39(66)29(5)59-40(67)32(50)24-31-25-55-26-58-31/h7-9,14-15,25-29,32-38H,6,10-13,16-24,49-50H2,1-5H3,(H,55,58)(H,59,67)(H,60,66)(H,61,68)(H,62,69)(H,63,70)(H,64,72)(H,65,71)(H,73,74)(H4,51,52,56)(H4,53,54,57)/t28-,29-,32-,33-,34-,35-,36-,37-,38-/s2
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n/an/an/a 19n/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity to cyclin A2 (174 to 432) (unknown origin) by fluorescence polarization assay


J Med Chem 58: 433-42 (2015)


Article DOI: 10.1021/jm5015023
BindingDB Entry DOI: 10.7270/Q21J9CF7
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50378828
PNG
(CHEMBL1241134)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Show InChI InChI=1/C31H52FN13O6/c1-16(2)13-22(44-27(49)20(6-4-12-41-31(38)39)42-26(48)19(33)5-3-11-40-30(36)37)28(50)45-23(15-24(34)46)29(51)43-21(25(35)47)14-17-7-9-18(32)10-8-17/h7-10,16,19-23H,3-6,11-15,33H2,1-2H3,(H2,34,46)(H2,35,47)(H,42,48)(H,43,51)(H,44,49)(H,45,50)(H4,36,37,40)(H4,38,39,41)/t19-,20-,21-,22-,23-/s2
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n/an/a 530n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50378829
PNG
(CHEMBL1241135)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Show InChI InChI=1/C30H49FN10O7/c1-16(2)14-23(28(46)38-17(3)25(43)40-22(24(33)42)15-18-8-10-19(31)11-9-18)41-27(45)21(7-5-13-37-30(35)48)39-26(44)20(32)6-4-12-36-29(34)47/h8-11,16-17,20-23H,4-7,12-15,32H2,1-3H3,(H2,33,42)(H,38,46)(H,39,44)(H,40,43)(H,41,45)(H3,34,36,47)(H3,35,37,48)/t17-,20-,21-,22-,23-/s2
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n/an/a 2.10E+4n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50378830
PNG
(CHEMBL1241136)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Show InChI InChI=1/C33H56FN11O6/c1-5-19(4)26(31(50)43-24(27(36)46)17-20-10-12-21(34)13-11-20)45-30(49)25(16-18(2)3)44-29(48)23(9-7-15-41-33(39)51)42-28(47)22(35)8-6-14-40-32(37)38/h10-13,18-19,22-26H,5-9,14-17,35H2,1-4H3,(H2,36,46)(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H4,37,38,40)(H3,39,41,51)/t19-,22-,23-,24-,25-,26-/s2
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n/an/a 590n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50117488
PNG
(CHEMBL217362 | H-His-Ala-Lys-Arg-Arg-Leu-Ile-Phe-N...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H82N18O8/c1-6-28(4)38(46(74)64-36(39(51)67)23-30-14-8-7-9-15-30)66-45(73)37(22-27(2)3)65-44(72)35(18-13-21-58-48(54)55)63-43(71)34(17-12-20-57-47(52)53)62-42(70)33(16-10-11-19-49)61-40(68)29(5)60-41(69)32(50)24-31-25-56-26-59-31/h7-9,14-15,25-29,32-38H,6,10-13,16-24,49-50H2,1-5H3,(H2,51,67)(H,56,59)(H,60,69)(H,61,68)(H,62,70)(H,63,71)(H,64,74)(H,65,72)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t28-,29-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50378815
PNG
(CHEMBL1241137)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C33H58N12O5/c1-5-20(4)26(31(50)43-24(27(35)46)18-21-11-7-6-8-12-21)45-30(49)25(17-19(2)3)44-29(48)23(14-10-16-41-33(38)39)42-28(47)22(34)13-9-15-40-32(36)37/h6-8,11-12,19-20,22-26H,5,9-10,13-18,34H2,1-4H3,(H2,35,46)(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-,25-,26-/s2
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n/an/a 680n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50378816
PNG
(CHEMBL1241138)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1/C33H55N13O7/c1-18(2)15-24(30(52)46-25(17-26(34)48)31(53)44-23(27(35)49)16-20-9-5-4-6-10-20)45-29(51)22(12-8-14-41-33(38)39)43-28(50)21(42-19(3)47)11-7-13-40-32(36)37/h4-6,9-10,18,21-25H,7-8,11-17H2,1-3H3,(H2,34,48)(H2,35,49)(H,42,47)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,36,37,40)(H4,38,39,41)/t21-,22-,23-,24-,25-/s2
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n/an/a 1.20E+4n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50378817
PNG
(CHEMBL1241139)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O
Show InChI InChI=1/C33H54ClN13O7/c1-17(2)13-24(30(53)47-25(16-26(35)49)31(54)45-23(27(36)50)15-19-7-4-8-20(34)14-19)46-29(52)22(10-6-12-42-33(39)40)44-28(51)21(43-18(3)48)9-5-11-41-32(37)38/h4,7-8,14,17,21-25H,5-6,9-13,15-16H2,1-3H3,(H2,35,49)(H2,36,50)(H,43,48)(H,44,51)(H,45,54)(H,46,52)(H,47,53)(H4,37,38,41)(H4,39,40,42)/t21-,22-,23-,24-,25-/s2
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n/an/a 5.60E+3n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235330
PNG
(CHEMBL4081980)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(-c3cccc4Sc5ccccc5Sc34)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C23H16N6O2S3/c24-34(30,31)14-10-8-13(9-11-14)27-23-28-19(20-22(29-23)26-12-25-20)15-4-3-7-18-21(15)33-17-6-2-1-5-16(17)32-18/h1-12H,(H2,24,30,31)(H2,25,26,27,28,29)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235331
PNG
(CHEMBL4099986)
Show SMILES Nc1cc(OCC2CCCCC2)c2nc[nH]c2n1
Show InChI InChI=1S/C13H18N4O/c14-11-6-10(12-13(17-11)16-8-15-12)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H3,14,15,16,17)
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n/an/a 2.84E+4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235332
PNG
(CHEMBL4094205)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C19H23N5O3S/c20-28(25,26)15-8-6-14(7-9-15)23-17-10-16(18-19(24-17)22-12-21-18)27-11-13-4-2-1-3-5-13/h6-10,12-13H,1-5,11H2,(H2,20,25,26)(H2,21,22,23,24)
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n/an/a 290n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235333
PNG
(CHEMBL4066675)
Show SMILES Nc1nc(OCC2CCCCC2)c2nn[nH]c2n1
Show InChI InChI=1S/C11H16N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,12,13,14,15,16,17)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM5530
PNG
(2-Anilino-6-cyclohexylmethoxypurine | 6-(cyclohexy...)
Show SMILES C(Oc1nc(Nc2ccccc2)nc2nc[nH]c12)C1CCCCC1
Show InChI InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
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n/an/a 970n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-A2


(Bos taurus)
BDBM50235338
PNG
(CHEMBL4072170)
Show SMILES N(c1ccccc1)c1ncc2nc[nH]c2n1
Show InChI InChI=1S/C11H9N5/c1-2-4-8(5-3-1)15-11-12-6-9-10(16-11)14-7-13-9/h1-7H,(H2,12,13,14,15,16)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235339
PNG
(CHEMBL4073211)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncc3nc[nH]c3n2)cc1
Show InChI InChI=1S/C11H10N6O2S/c12-20(18,19)8-3-1-7(2-4-8)16-11-13-5-9-10(17-11)15-6-14-9/h1-6H,(H2,12,18,19)(H2,13,14,15,16,17)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235340
PNG
(CHEMBL4101626)
Show SMILES CCOc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C13H14N6O3S/c1-2-22-12-10-11(16-7-15-10)18-13(19-12)17-8-3-5-9(6-4-8)23(14,20)21/h3-7H,2H2,1H3,(H2,14,20,21)(H2,15,16,17,18,19)
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n/an/a 26n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235346
PNG
(CHEMBL4102518)
Show SMILES CCCOc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C14H16N6O3S/c1-2-7-23-13-11-12(17-8-16-11)19-14(20-13)18-9-3-5-10(6-4-9)24(15,21)22/h3-6,8H,2,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 8n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235347
PNG
(CHEMBL4078246)
Show SMILES CC(C)Oc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C14H16N6O3S/c1-8(2)23-13-11-12(17-7-16-11)19-14(20-13)18-9-3-5-10(6-4-9)24(15,21)22/h3-8H,1-2H3,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 10n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235348
PNG
(CHEMBL4078988)
Show SMILES CC(C)COc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C15H18N6O3S/c1-9(2)7-24-14-12-13(18-8-17-12)20-15(21-14)19-10-3-5-11(6-4-10)25(16,22)23/h3-6,8-9H,7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,20,21)
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n/an/a 3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235344
PNG
(CHEMBL4086832)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC#C)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C14H12N6O3S/c1-2-7-23-13-11-12(17-8-16-11)19-14(20-13)18-9-3-5-10(6-4-9)24(15,21)22/h1,3-6,8H,7H2,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 19n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235349
PNG
(CHEMBL4065402)
Show SMILES CC(C)[Si](C#Cc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12)(C(C)C)C(C)C
Show InChI InChI=1S/C22H30N6O2SSi/c1-14(2)32(15(3)4,16(5)6)12-11-19-20-21(25-13-24-20)28-22(27-19)26-17-7-9-18(10-8-17)31(23,29)30/h7-10,13-16H,1-6H3,(H2,23,29,30)(H2,24,25,26,27,28)
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n/an/a 17n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235350
PNG
(CHEMBL4094562)
Show SMILES C#Cc1nc(Nc2ccccc2)nc2[nH]cnc12
Show InChI InChI=1S/C13H9N5/c1-2-10-11-12(15-8-14-11)18-13(17-10)16-9-6-4-3-5-7-9/h1,3-8H,(H2,14,15,16,17,18)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235351
PNG
(CHEMBL4102300)
Show SMILES CC#Cc1nc(Nc2ccccc2)nc2[nH]cnc12
Show InChI InChI=1S/C14H11N5/c1-2-6-11-12-13(16-9-15-12)19-14(18-11)17-10-7-4-3-5-8-10/h3-5,7-9H,1H3,(H2,15,16,17,18,19)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235352
PNG
(CHEMBL4084337)
Show SMILES N(c1ccccc1)c1nc(C#Cc2ccccc2)c2nc[nH]c2n1
Show InChI InChI=1S/C19H13N5/c1-3-7-14(8-4-1)11-12-16-17-18(21-13-20-17)24-19(23-16)22-15-9-5-2-6-10-15/h1-10,13H,(H2,20,21,22,23,24)
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n/an/a 8.90E+3n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235353
PNG
(CHEMBL4090226)
Show SMILES CCc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C13H14N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h3-7H,2H2,1H3,(H2,14,20,21)(H2,15,16,17,18,19)
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n/an/a 220n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235354
PNG
(CHEMBL4069161)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(C3CC3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C14H14N6O2S/c15-23(21,22)10-5-3-9(4-6-10)18-14-19-11(8-1-2-8)12-13(20-14)17-7-16-12/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20)
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n/an/a 19n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235345
PNG
(CHEMBL4105278)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C17H14N6O2S/c18-26(24,25)13-8-6-12(7-9-13)21-17-22-14(11-4-2-1-3-5-11)15-16(23-17)20-10-19-15/h1-10H,(H2,18,24,25)(H2,19,20,21,22,23)
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n/an/a 24n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235355
PNG
(CHEMBL4081027)
Show SMILES COc1cccc(c1)-c1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C18H16N6O3S/c1-27-13-4-2-3-11(9-13)15-16-17(21-10-20-16)24-18(23-15)22-12-5-7-14(8-6-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 39n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235356
PNG
(CHEMBL4097571)
Show SMILES COc1ccc(cc1)-c1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1S/C18H16N6O3S/c1-27-13-6-2-11(3-7-13)15-16-17(21-10-20-16)24-18(23-15)22-12-4-8-14(9-5-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 52n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235334
PNG
(CHEMBL4070391)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(c3)-c3ccccc3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29)
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n/an/a 44n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235357
PNG
(CHEMBL4089837)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(-c3ccc4OCOc4c3)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C18H14N6O4S/c19-29(25,26)12-4-2-11(3-5-12)22-18-23-15(16-17(24-18)21-8-20-16)10-1-6-13-14(7-10)28-9-27-13/h1-8H,9H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 580n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235336
PNG
(CHEMBL4085238)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)21-18-22-16-15(10-20-24-16)17(23-18)27-11-12-4-2-1-3-5-12/h6-10,12H,1-5,11H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 18n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235337
PNG
(CHEMBL4062554)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C19H23N5O3S/c20-28(25,26)15-8-6-14(7-9-15)22-19-23-17-16(10-11-21-17)18(24-19)27-12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H2,20,25,26)(H2,21,22,23,24)
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n/an/a 26n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235335
PNG
(CHEMBL4092981)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1
Show InChI InChI=1S/C17H21N7O3S/c18-28(25,26)13-8-6-12(7-9-13)19-17-20-15-14(22-24-23-15)16(21-17)27-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,18,25,26)(H2,19,20,21,22,23,24)
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n/an/a 2n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235358
PNG
(CHEMBL4072216)
Show SMILES Nc1nc(OCC2CCCCC2)c2cn[nH]c2n1
Show InChI InChI=1S/C12H17N5O/c13-12-15-10-9(6-14-17-10)11(16-12)18-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H3,13,14,15,16,17)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against angiotensin-converting enzyme


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235343
PNG
(CHEMBL4103249)
Show SMILES CCC(C)Oc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc2[nH]cnc12
Show InChI InChI=1/C15H18N6O3S/c1-3-9(2)24-14-12-13(18-8-17-12)20-15(21-14)19-10-4-6-11(7-5-10)25(16,22)23/h4-9H,3H2,1-2H3,(H2,16,22,23)(H2,17,18,19,20,21)
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n/an/a 1n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Bos taurus)
BDBM50235361
PNG
(CHEMBL4074015)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(C#C)c3nc[nH]c3n2)cc1
Show InChI InChI=1S/C13H10N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h1,3-7H,(H2,14,20,21)(H2,15,16,17,18,19)
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n/an/a 830n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK2/bovine His-tagged Cyclin A


J Med Chem 60: 1746-1767 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01254
BindingDB Entry DOI: 10.7270/Q2833V86
More data for this
Ligand-Target Pair
Cyclin-A2


(Homo sapiens (Human))
BDBM50246253
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1
Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
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n/an/a 45n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A/CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)