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Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'castagnolo' and Initial = 'd'   
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
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50615159
PNG
(CHEMBL5278664)
Show SMILES C[C@@H]1[C@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1 |r|
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Decaprenylphosphoryl-beta-D-ribose oxidase


(Mycobacterium smegmatis (strain ATCC 700084 / mc(2...)		BDBM50517949
PNG
(CHEMBL4447540)
Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1
Show InChI InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)
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n/an/a 5.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50589215
PNG
(CHEMBL5190515)
Show SMILES CCS(=O)(=O)N1N=Cc2ccc(Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2B1O |c:6|
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n/an/a 30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50517949
PNG
(CHEMBL4447540)
Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1
Show InChI InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)
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n/an/a 100n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyketide synthase Pks13


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50520948
PNG
(CHEMBL4443524)
Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCCCC3)c12)-c1ccc(O)cc1
Show InChI InChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27)
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n/an/a 190n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50598090
PNG
(CHEMBL5207531)
Show SMILES COc1ccc(OCc2nn3c(nnc3s2)-c2ccc(Br)cc2)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50598090
PNG
(CHEMBL5207531)
Show SMILES COc1ccc(OCc2nn3c(nnc3s2)-c2ccc(Br)cc2)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50598090
PNG
(CHEMBL5207531)
Show SMILES COc1ccc(OCc2nn3c(nnc3s2)-c2ccc(Br)cc2)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50615160
PNG
(CHEMBL5289568)
Show SMILES COc1ccc(cc1)C1CC2(CN(CC(O)=O)C(=O)O2)c2cc(Br)ccc2O1
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n/an/a 650n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 650n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/a 670n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse L5178 cells assessed as increase in intracellular accumulation of rhodamine 123 by FACSCalibur flow cytom...

ACS Med Chem Lett 1: 416-421 (2010)


Article DOI: 10.1021/ml100118k
BindingDB Entry DOI: 10.7270/Q28K7B2N
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50598093
PNG
(CHEMBL5199365)
Show SMILES CCSc1ncc(CN2CCN(CC2)c2nc3ccccc3o2)cn1
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50598086
PNG
(CHEMBL5181337)
Show SMILES FC(F)(F)Oc1ccc(Oc2ccc(CN3CCC4(CC3)OCCc3sccc43)cc2)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))		BDBM50615161
PNG
(CHEMBL5279118)
Show SMILES COc1cc(COc2ccccc2C2(C)CN(CC(O)=O)C(=O)O2)cc(OC)c1OC
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n/an/a 3.19E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
O43924/P16499/P18545/P35913/P51160/Q13956


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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n/an/a 4.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50378908
PNG
(CHEMBL1688197)
Show SMILES COCCOCO[C@@H]1\C=C/COC(=O)\C=C\[C@@H](OC)[C@@H]2C[C@@H](OC(=O)c3ccccc3)C(C)=C1C2(C)C |r,c:8,t:14,33|
Show InChI InChI=1S/C29H38O8/c1-20-25(37-28(31)21-10-7-6-8-11-21)18-22-23(33-5)13-14-26(30)35-15-9-12-24(27(20)29(22,2)3)36-19-34-17-16-32-4/h6-14,22-25H,15-19H2,1-5H3/b12-9-,14-13+/t22-,23+,24+,25+/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse L5178 cells assessed as increase in intracellular accumulation of rhodamine 123 by FACSCalibur flow cytom...

ACS Med Chem Lett 1: 416-421 (2010)


Article DOI: 10.1021/ml100118k
BindingDB Entry DOI: 10.7270/Q28K7B2N
More data for this
Ligand-Target Pair
DNA topoisomerase 4 subunit A/B


(Staphylococcus aureus)		BDBM50366826
PNG
(DR-3355 | Floxacin | Iquix | LEVOFLOXACIN | Levaqu...)
Show SMILES C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus topoisomerase-4 expressed in Escherichia coli assessed as relaxation of pBR322 substrate measured after 4 hrs by ...

Eur J Med Chem 178: 500-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.087
BindingDB Entry DOI: 10.7270/Q26Q21KH
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Staphylococcus aureus)		BDBM50515038
PNG
(CHEMBL4460653)
Show SMILES Cc1c(CNC2CCC(CC2)NC(N)=N)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 |(35.89,-12.49,;34.42,-12.01,;33.94,-10.55,;34.84,-9.3,;34.21,-7.9,;35.11,-6.65,;36.65,-6.82,;37.55,-5.58,;36.92,-4.17,;35.39,-4.01,;34.48,-5.26,;37.83,-2.92,;39.36,-3.08,;40.27,-1.84,;39.99,-4.49,;32.4,-10.56,;31.93,-12.02,;30.47,-12.5,;29.33,-11.47,;27.87,-11.95,;27.55,-13.46,;26.09,-13.94,;28.71,-14.49,;30.16,-14,;33.18,-12.92,;33.19,-14.46,;31.86,-15.23,;31.86,-16.77,;33.19,-17.54,;33.19,-19.08,;34.53,-16.77,;34.53,-15.22,)|
Show InChI InChI=1S/C25H29Cl2N5/c1-16-18(15-30-21-8-10-22(11-9-21)31-25(28)29)14-24(17-2-4-19(26)5-3-17)32(16)23-12-6-20(27)7-13-23/h2-7,12-14,21-22,30H,8-11,15H2,1H3,(H4,28,29,31)
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n/an/a 1.53E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase S84L mutant

Eur J Med Chem 178: 500-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.087
BindingDB Entry DOI: 10.7270/Q26Q21KH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50520948
PNG
(CHEMBL4443524)
Show SMILES CNC(=O)c1c(oc2ccc(O)c(CN3CCCCC3)c12)-c1ccc(O)cc1
Show InChI InChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27)
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n/an/a 2.10E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50339000
PNG
((1R,2R,9R)-2-methoxy-9-((2-methoxyethoxy)methoxy)-...)
Show SMILES COCCOCO[C@@H]1\C=C/C(OC(C)=O)C(OC(C)=O)\C=C\[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C |r,c:8,t:20,29|
Show InChI InChI=1S/C26H40O8/c1-17-8-9-20-21(30-7)10-11-22(33-18(2)27)23(34-19(3)28)12-13-24(25(17)26(20,4)5)32-16-31-15-14-29-6/h10-13,20-24H,8-9,14-16H2,1-7H3/b11-10+,13-12-/t20-,21+,22?,23?,24+/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse L5178 cells assessed as increase in intracellular accumulation of rhodamine 123 by FACSCalibur flow cytom...

ACS Med Chem Lett 1: 416-421 (2010)


Article DOI: 10.1021/ml100118k
BindingDB Entry DOI: 10.7270/Q28K7B2N
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50615162
PNG
(CHEMBL5286328)
Show SMILES [H][C@]12C[C@]3([H])OC(C)(C)O[C@]3([H])[C@@H](O)[C@@]1([H])NC(=O)O2 |r|
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n/an/a 2.48E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50598092
PNG
(CHEMBL4473719)
Show SMILES CC(C)c1ccc(cc1)-c1nc(CN2CCN(CC2)c2ccnc3cc(ccc23)-c2cccnc2)no1
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n/an/a>2.50E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50583310
PNG
(CHEMBL5082711)
Show SMILES CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50517949
PNG
(CHEMBL4447540)
Show SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1
Show InChI InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50583310
PNG
(CHEMBL5082711)
Show SMILES CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50598091
PNG
(CHEMBL3612958)
Show SMILES COc1ccn2nc(C)c(C(=O)NCc3ccc(cc3)N3CCC(CC3)c3ccc(OC(F)(F)F)cc3)c2c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Maltase-glucoamylase


(Homo sapiens (Human))		BDBM50615162
PNG
(CHEMBL5286328)
Show SMILES [H][C@]12C[C@]3([H])OC(C)(C)O[C@]3([H])[C@@H](O)[C@@]1([H])NC(=O)O2 |r|
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n/an/a 3.05E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Staphylococcus aureus)		BDBM50515037
PNG
(CHEMBL4436044)
Show SMILES CC(C)c1ccc(cc1)-n1c(C)c(CNC2CCCCCC2)cc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H35ClN2/c1-20(2)22-12-16-27(17-13-22)31-21(3)24(19-30-26-8-6-4-5-7-9-26)18-28(31)23-10-14-25(29)15-11-23/h10-18,20,26,30H,4-9,19H2,1-3H3
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n/an/a 4.36E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase S84L mutant

Eur J Med Chem 178: 500-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.087
BindingDB Entry DOI: 10.7270/Q26Q21KH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))		BDBM50615162
PNG
(CHEMBL5286328)
Show SMILES [H][C@]12C[C@]3([H])OC(C)(C)O[C@]3([H])[C@@H](O)[C@@]1([H])NC(=O)O2 |r|
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n/an/a 4.56E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50598088
PNG
(CHEMBL2098221 | GSK3011724A | TCMDC-142399)
Show SMILES CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50598087
PNG
(CHEMBL5181555)
Show SMILES Cc1n[nH]c2ccc(NS(=O)(=O)CCCCF)cc12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50598089
PNG
(CHEMBL5186224)
Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3csc(C)n3)n2)s1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00227
BindingDB Entry DOI: 10.7270/Q2RR238M
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50615162
PNG
(CHEMBL5286328)
Show SMILES [H][C@]12C[C@]3([H])OC(C)(C)O[C@]3([H])[C@@H](O)[C@@]1([H])NC(=O)O2 |r|
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n/an/a 5.87E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
DNA topoisomerase 4 subunit A/B


(Staphylococcus aureus)		BDBM50515038
PNG
(CHEMBL4460653)
Show SMILES Cc1c(CNC2CCC(CC2)NC(N)=N)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 |(35.89,-12.49,;34.42,-12.01,;33.94,-10.55,;34.84,-9.3,;34.21,-7.9,;35.11,-6.65,;36.65,-6.82,;37.55,-5.58,;36.92,-4.17,;35.39,-4.01,;34.48,-5.26,;37.83,-2.92,;39.36,-3.08,;40.27,-1.84,;39.99,-4.49,;32.4,-10.56,;31.93,-12.02,;30.47,-12.5,;29.33,-11.47,;27.87,-11.95,;27.55,-13.46,;26.09,-13.94,;28.71,-14.49,;30.16,-14,;33.18,-12.92,;33.19,-14.46,;31.86,-15.23,;31.86,-16.77,;33.19,-17.54,;33.19,-19.08,;34.53,-16.77,;34.53,-15.22,)|
Show InChI InChI=1S/C25H29Cl2N5/c1-16-18(15-30-21-8-10-22(11-9-21)31-25(28)29)14-24(17-2-4-19(26)5-3-17)32(16)23-12-6-20(27)7-13-23/h2-7,12-14,21-22,30H,8-11,15H2,1H3,(H4,28,29,31)
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n/an/a 6.16E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus topoisomerase-4 expressed in Escherichia coli assessed as relaxation of pBR322 substrate measured after 4 hrs by ...

Eur J Med Chem 178: 500-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.087
BindingDB Entry DOI: 10.7270/Q26Q21KH
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Staphylococcus aureus)		BDBM50515039
PNG
(CHEMBL4530791)
Show SMILES CC(C)c1ccc(cc1)-c1cc(CNC2CCCCC2)c(C)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H33ClN2/c1-19(2)21-9-11-22(12-10-21)27-17-23(18-29-25-7-5-4-6-8-25)20(3)30(27)26-15-13-24(28)14-16-26/h9-17,19,25,29H,4-8,18H2,1-3H3
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n/an/a 6.88E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase S84L mutant

Eur J Med Chem 178: 500-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.087
BindingDB Entry DOI: 10.7270/Q26Q21KH
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Staphylococcus aureus)		BDBM50366826
PNG
(DR-3355 | Floxacin | Iquix | LEVOFLOXACIN | Levaqu...)
Show SMILES C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
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Article
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n/an/a 5.45E+5n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase S84L mutant

Eur J Med Chem 178: 500-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.087
BindingDB Entry DOI: 10.7270/Q26Q21KH
More data for this
Ligand-Target Pair