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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'geroni' and Initial = 'c'   
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
Adenosine deaminase


(Homo sapiens (Human))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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4.30n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against Human erythrocyte adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50011575
PNG
(3-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-nonan-2-ol ...)
Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)nccc12
Show InChI InChI=1/C15H24N4O/c1-3-4-5-6-7-12(11(2)20)19-10-18-14-13(19)8-9-17-15(14)16/h8-12,20H,3-7H2,1-2H3,(H2,16,17)
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6.30n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against Human erythrocyte adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50034908
PNG
((2R,3S)-3-((R)-6-Amino-purin-9-yl)-nonan-2-ol | (2...)
Show SMILES CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/s2
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7n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against calf intestine adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50011575
PNG
(3-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-nonan-2-ol ...)
Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)nccc12
Show InChI InChI=1/C15H24N4O/c1-3-4-5-6-7-12(11(2)20)19-10-18-14-13(19)8-9-17-15(14)16/h8-12,20H,3-7H2,1-2H3,(H2,16,17)
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10n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against calf intestine adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50011591
PNG
(3-(7-Amino-imidazo[4,5-b]pyridin-3-yl)-nonan-2-ol ...)
Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)ccnc12
Show InChI InChI=1/C15H24N4O/c1-3-4-5-6-7-13(11(2)20)19-10-18-14-12(16)8-9-17-15(14)19/h8-11,13,20H,3-7H2,1-2H3,(H2,16,17)
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120n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against Human erythrocyte adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50011591
PNG
(3-(7-Amino-imidazo[4,5-b]pyridin-3-yl)-nonan-2-ol ...)
Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)ccnc12
Show InChI InChI=1/C15H24N4O/c1-3-4-5-6-7-13(11(2)20)19-10-18-14-12(16)8-9-17-15(14)19/h8-11,13,20H,3-7H2,1-2H3,(H2,16,17)
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160n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against calf intestine adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50011565
PNG
(3-(4-Amino-benzoimidazol-1-yl)-nonan-2-ol | CHEMBL...)
Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)cccc12
Show InChI InChI=1/C16H25N3O/c1-3-4-5-6-9-14(12(2)20)19-11-18-16-13(17)8-7-10-15(16)19/h7-8,10-12,14,20H,3-6,9,17H2,1-2H3
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1.50E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against Human erythrocyte adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50011565
PNG
(3-(4-Amino-benzoimidazol-1-yl)-nonan-2-ol | CHEMBL...)
Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)cccc12
Show InChI InChI=1/C16H25N3O/c1-3-4-5-6-9-14(12(2)20)19-11-18-16-13(17)8-7-10-15(16)19/h7-8,10-12,14,20H,3-6,9,17H2,1-2H3
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7.10E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against calf intestine adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50011566
PNG
(3-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-nonan-2-o...)
Show SMILES CCCCCCC(C(C)O)n1ccc2c(N)ncnc12
Show InChI InChI=1/C15H24N4O/c1-3-4-5-6-7-13(11(2)20)19-9-8-12-14(16)17-10-18-15(12)19/h8-11,13,20H,3-7H2,1-2H3,(H2,16,17,18)
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1.80E+5n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against Human erythrocyte adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50011566
PNG
(3-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-nonan-2-o...)
Show SMILES CCCCCCC(C(C)O)n1ccc2c(N)ncnc12
Show InChI InChI=1/C15H24N4O/c1-3-4-5-6-7-13(11(2)20)19-9-8-12-14(16)17-10-18-15(12)19/h8-11,13,20H,3-7H2,1-2H3,(H2,16,17,18)
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4.00E+5n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against calf intestine adenosine deaminase


J Med Chem 31: 390-3 (1988)


Article DOI: 10.1021/jm00397a021
BindingDB Entry DOI: 10.7270/Q2X067M7
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50089969
PNG
(5-[Bis-(2-chloro-ethyl)-amino]-benzofuran-2-carbox...)
Show SMILES Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(ccc5o4)N(CCCl)CCCl)cn3C)cn2C)cc1C(=O)NCCC(N)=N
Show InChI InChI=1S/C34H38Cl2N10O5/c1-43-17-21(14-25(43)31(47)39-9-6-30(37)38)40-32(48)26-15-22(18-44(26)2)41-33(49)27-16-23(19-45(27)3)42-34(50)29-13-20-12-24(4-5-28(20)51-29)46(10-7-35)11-8-36/h4-5,12-19H,6-11H2,1-3H3,(H3,37,38)(H,39,47)(H,40,48)(H,41,49)(H,42,50)
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n/an/a 15n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50089961
PNG
(5-{4-[Bis-(2-chloro-ethyl)-amino]-benzoylamino}-1-...)
Show SMILES Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)c6ccc(cc6)N(CCCl)CCCl)ccc5n4C)cn3C)cn2C)cc1C(=O)NCCC(N)=N
Show InChI InChI=1S/C42H46Cl2N12O5/c1-52-22-28(19-33(52)39(58)47-14-11-37(45)46)49-40(59)34-20-29(23-53(34)2)50-41(60)35-21-30(24-54(35)3)51-42(61)36-18-26-17-27(7-10-32(26)55(36)4)48-38(57)25-5-8-31(9-6-25)56(15-12-43)16-13-44/h5-10,17-24H,11-16H2,1-4H3,(H3,45,46)(H,47,58)(H,48,57)(H,49,59)(H,50,60)(H,51,61)
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n/an/a 15n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50089960
PNG
(5-{4-[Bis-(2-chloro-ethyl)-amino]-benzoylamino}-1H...)
Show SMILES Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc5ccc(NC(=O)c6ccc(cc6)N(CCCl)CCCl)cc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(N)=N
Show InChI InChI=1S/C40H43Cl2N13O5/c1-52-20-25(17-31(52)37(57)45-13-10-34(43)44)47-38(58)32-18-26(21-53(32)2)48-39(59)33-19-27(22-54(33)3)49-40(60)35-50-29-9-6-24(16-30(29)51-35)46-36(56)23-4-7-28(8-5-23)55(14-11-41)15-12-42/h4-9,16-22H,10-15H2,1-3H3,(H3,43,44)(H,45,57)(H,46,56)(H,47,58)(H,48,59)(H,49,60)(H,50,51)
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n/an/a 15n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50089967
PNG
(5-{4-[Bis-(2-chloro-ethyl)-amino]-benzoylamino}-1H...)
Show SMILES Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)c6ccc(cc6)N(CCCl)CCCl)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(N)=N
Show InChI InChI=1S/C41H44Cl2N12O5/c1-52-22-28(18-33(52)39(58)46-13-10-36(44)45)49-41(60)35-20-29(23-54(35)3)50-40(59)34-19-27(21-53(34)2)48-38(57)32-17-25-16-26(6-9-31(25)51-32)47-37(56)24-4-7-30(8-5-24)55(14-11-42)15-12-43/h4-9,16-23,51H,10-15H2,1-3H3,(H3,44,45)(H,46,58)(H,47,56)(H,48,57)(H,49,60)(H,50,59)
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n/an/a 15n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50089962
PNG
(5-{4-[Bis-(2-chloro-ethyl)-amino]-benzoylamino}-be...)
Show SMILES Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)c6ccc(cc6)N(CCCl)CCCl)ccc5o4)cn3C)cn2C)cc1C(=O)NCCC(N)=N
Show InChI InChI=1S/C41H43Cl2N11O6/c1-51-21-27(18-31(51)38(56)46-13-10-36(44)45)48-39(57)32-19-28(22-52(32)2)49-40(58)33-20-29(23-53(33)3)50-41(59)35-17-25-16-26(6-9-34(25)60-35)47-37(55)24-4-7-30(8-5-24)54(14-11-42)15-12-43/h4-9,16-23H,10-15H2,1-3H3,(H3,44,45)(H,46,56)(H,47,55)(H,48,57)(H,49,58)(H,50,59)
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n/an/a 15n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50089978
PNG
(5-[Bis-(2-chloro-ethyl)-amino]-1H-indole-2-carboxy...)
Show SMILES Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(ccc5[nH]4)N(CCCl)CCCl)cn3C)cn2C)cc1C(=O)NCCC(N)=N
Show InChI InChI=1S/C34H39Cl2N11O4/c1-44-18-22(14-27(44)32(49)39-9-6-30(37)38)41-34(51)29-16-23(19-46(29)3)42-33(50)28-15-21(17-45(28)2)40-31(48)26-13-20-12-24(4-5-25(20)43-26)47(10-7-35)11-8-36/h4-5,12-19,43H,6-11H2,1-3H3,(H3,37,38)(H,39,49)(H,40,48)(H,41,51)(H,42,50)
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n/an/a 20n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50089971
PNG
(5-[Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-indole-...)
Show SMILES Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(ccc5n4C)N(CCCl)CCCl)cn3C)cn2C)cc1C(=O)NCCC(N)=N
Show InChI InChI=1S/C35H41Cl2N11O4/c1-44-18-22(15-27(44)32(49)40-10-7-31(38)39)41-33(50)28-16-23(19-45(28)2)42-34(51)29-17-24(20-46(29)3)43-35(52)30-14-21-13-25(5-6-26(21)47(30)4)48(11-8-36)12-9-37/h5-6,13-20H,7-12H2,1-4H3,(H3,38,39)(H,40,49)(H,41,50)(H,42,51)(H,43,52)
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n/an/a 20n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
GTPase HRas


(Homo sapiens (Human))
BDBM50055659
PNG
(2N-(3,3-aminoiminopropyl)-4-[4-(4-formamido-1-meth...)
Show SMILES Cn1cc(NC=O)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(N)=N)n(C)c2)n(C)c1
Show InChI InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)
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n/an/a 200n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products


J Med Chem 43: 2675-84 (2000)


Article DOI: 10.1021/jm9911229
BindingDB Entry DOI: 10.7270/Q2959J79
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50008936
PNG
((S)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-o...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O
Show InChI InChI=1/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/s2
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n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291417
PNG
((E)-3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C\C(N)=O)c4cc3Cn1c2=O
Show InChI InChI=1S/C23H19N3O5/c1-2-23(30)16-9-18-20-13(10-26(18)21(28)15(16)11-31-22(23)29)8-14-12(6-7-19(24)27)4-3-5-17(14)25-20/h3-9,30H,2,10-11H2,1H3,(H2,24,27)/b7-6+/t23-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291415
PNG
((S)-4-Ethyl-4-hydroxy-10-vinyl-1,12-dihydro-4H-2-o...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(C=C)c4cc3Cn1c2=O
Show InChI InChI=1S/C22H18N2O4/c1-3-12-6-5-7-17-14(12)8-13-10-24-18(19(13)23-17)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h3,5-9,27H,1,4,10-11H2,2H3/t22-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291418
PNG
((E)-3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C\C(=O)OC)c4cc3Cn1c2=O
Show InChI InChI=1S/C24H20N2O6/c1-3-24(30)17-10-19-21-14(11-26(19)22(28)16(17)12-32-23(24)29)9-15-13(7-8-20(27)31-2)5-4-6-18(15)25-21/h4-10,30H,3,11-12H2,1-2H3/b8-7+/t24-/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291416
PNG
(2-Acetylamino-3-((S)-4-ethyl-4-hydroxy-3,13-dioxo-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(CC(NC(C)=O)C(=O)OC)c4cc3Cn1c2=O
Show InChI InChI=1S/C26H25N3O7/c1-4-26(34)18-10-21-22-15(11-29(21)23(31)17(18)12-36-25(26)33)8-16-14(6-5-7-19(16)28-22)9-20(24(32)35-3)27-13(2)30/h5-8,10,20,34H,4,9,11-12H2,1-3H3,(H,27,30)/t20?,26-/m0/s1
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n/an/a 1.13E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291412
PNG
((Z)-2-Acetylamino-3-((S)-4-ethyl-4-hydroxy-3,13-di...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C(/NC(C)=O)C(=O)OC)c4cc3Cn1c2=O
Show InChI InChI=1S/C26H23N3O7/c1-4-26(34)18-10-21-22-15(11-29(21)23(31)17(18)12-36-25(26)33)8-16-14(6-5-7-19(16)28-22)9-20(24(32)35-3)27-13(2)30/h5-10,34H,4,11-12H2,1-3H3,(H,27,30)/b20-9-/t26-/m0/s1
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n/an/a 3.19E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291410
PNG
(3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetr...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(CCC(=O)OC)c4cc3Cn1c2=O
Show InChI InChI=1S/C24H22N2O6/c1-3-24(30)17-10-19-21-14(11-26(19)22(28)16(17)12-32-23(24)29)9-15-13(7-8-20(27)31-2)5-4-6-18(15)25-21/h4-6,9-10,30H,3,7-8,11-12H2,1-2H3/t24-/m0/s1
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n/an/a 4.18E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291411
PNG
((S)-4-Ethyl-4-hydroxy-10-((E)-styryl)-1,12-dihydro...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(\C=C\c5ccccc5)c4cc3Cn1c2=O
Show InChI InChI=1S/C28H22N2O4/c1-2-28(33)22-14-24-25-19(15-30(24)26(31)21(22)16-34-27(28)32)13-20-18(9-6-10-23(20)29-25)12-11-17-7-4-3-5-8-17/h3-14,33H,2,15-16H2,1H3/b12-11+/t28-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291413
PNG
((E)-3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(\C=C\C(=O)OC)cc4cc3Cn1c2=O
Show InChI InChI=1S/C24H20N2O6/c1-3-24(30)17-10-19-21-15(11-26(19)22(28)16(17)12-32-23(24)29)9-14-8-13(4-6-18(14)25-21)5-7-20(27)31-2/h4-10,30H,3,11-12H2,1-2H3/b7-5+/t24-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50291414
PNG
((S)-4-Ethyl-4-hydroxy-10-phenethyl-1,12-dihydro-4H...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(CCc5ccccc5)c4cc3Cn1c2=O
Show InChI InChI=1S/C28H24N2O4/c1-2-28(33)22-14-24-25-19(15-30(24)26(31)21(22)16-34-27(28)32)13-20-18(9-6-10-23(20)29-25)12-11-17-7-4-3-5-8-17/h3-10,13-14,33H,2,11-12,15-16H2,1H3/t28-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair