Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50001853   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408204 (CHEMBL4165664) Show SMILES [H][C@]12CCN[C@@]1([H])CN(C2)c1nc(Oc2cnc(C)nc2)nc2[nH]c3c(NC)cc(F)cc3c12 |r| Show InChI InChI=1S/C22H23FN8O/c1-11-26-7-14(8-27-11)32-22-29-20-18(15-5-13(23)6-16(24-2)19(15)28-20)21(30-22)31-9-12-3-4-25-17(12)10-31/h5-8,12,17,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30)/t12-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli DNA gyrase B				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408191 (CHEMBL4163243) Show SMILES C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1)c1n[nH]c(=O)o1 |r| Show InChI InChI=1S/C19H20Cl2N6O5/c1-8-13(20)14(21)15(23-8)17(29)25-11-4-3-10(7-12(11)31-6-5-22)16(28)24-9(2)18-26-27-19(30)32-18/h3-4,7,9,23H,5-6,22H2,1-2H3,(H,24,28)(H,25,29)(H,27,30)/t9-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50407015 (CHEMBL4161729) Show SMILES Cl.C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1)C(O)=O |r| Show InChI InChI=1S/C18H20Cl2N4O5.ClH/c1-8-13(19)14(20)15(22-8)17(26)24-11-4-3-10(7-12(11)29-6-5-21)16(25)23-9(2)18(27)28;/h3-4,7,9,22H,5-6,21H2,1-2H3,(H,23,25)(H,24,26)(H,27,28);1H/t9-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408188 (CHEMBL4160665) Show SMILES Cl.COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1 |r| Show InChI InChI=1S/C19H22Cl2N4O5.ClH/c1-9-14(20)15(21)16(23-9)18(27)25-12-5-4-11(8-13(12)30-7-6-22)17(26)24-10(2)19(28)29-3;/h4-5,8,10,23H,6-7,22H2,1-3H3,(H,24,26)(H,25,27);1H/t10-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50407009 (CHEMBL4162886) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C190H287N55O57/c1-16-94(9)149(180(296)235-129(81-141(194)255)169(285)227-124(74-93(7)8)172(288)240-150(95(10)17-2)181(297)241-151(100(15)248)182(298)222-116(32-23-67-209-190(203)204)156(272)221-118(57-60-140(193)254)161(277)219-114(30-21-65-207-188(199)200)157(273)224-121(152(196)268)76-102-39-49-108(250)50-40-102)239-173(289)127(79-105-45-55-111(253)56-46-105)230-168(284)128(80-106-86-205-90-211-106)231-159(275)115(31-22-66-208-189(201)202)220-165(281)123(73-92(5)6)225-155(271)97(12)213-174(290)134(88-246)237-167(283)126(78-104-43-53-110(252)54-44-104)229-166(282)125(77-103-41-51-109(251)52-42-103)228-158(274)113(29-20-64-206-187(197)198)217-153(269)96(11)212-163(279)122(72-91(3)4)226-170(286)131(84-147(264)265)233-162(278)119(59-62-145(260)261)218-154(270)98(13)214-177(293)137-34-25-68-242(137)183(299)99(14)215-164(280)130(83-146(262)263)232-160(276)117(58-61-144(258)259)216-143(257)87-210-176(292)136-33-24-70-244(136)186(302)133(82-142(195)256)236-171(287)132(85-148(266)267)234-178(294)139-36-27-71-245(139)185(301)120(28-18-19-63-191)223-175(291)135(89-247)238-179(295)138-35-26-69-243(138)184(300)112(192)75-101-37-47-107(249)48-38-101/h37-56,86,90-100,112-139,149-151,246-253H,16-36,57-85,87-89,191-192H2,1-15H3,(H2,193,254)(H2,194,255)(H2,195,256)(H2,196,268)(H,205,211)(H,210,292)(H,212,279)(H,213,290)(H,214,293)(H,215,280)(H,216,257)(H,217,269)(H,218,270)(H,219,277)(H,220,281)(H,221,272)(H,222,298)(H,223,291)(H,224,273)(H,225,271)(H,226,286)(H,227,285)(H,228,274)(H,229,282)(H,230,284)(H,231,275)(H,232,276)(H,233,278)(H,234,294)(H,235,296)(H,236,287)(H,237,283)(H,238,295)(H,239,289)(H,240,288)(H,241,297)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,197,198,206)(H4,199,200,207)(H4,201,202,208)(H4,203,204,209)/t94-,95-,96-,97-,98-,99+,100+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,149-,150-,151-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50407460 (CHEMBL4175379) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@H](C)C(O)=O |r| Show InChI InChI=1S/C19H21Cl2N3O5/c1-8(2)29-13-7-11(17(25)23-10(4)19(27)28)5-6-12(13)24-18(26)16-15(21)14(20)9(3)22-16/h5-8,10,22H,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50226181 ((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...) Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r| Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408203 (CHEMBL4176270) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)NCC(O)=O Show InChI InChI=1S/C18H19Cl2N3O5/c1-8(2)28-12-6-10(17(26)21-7-13(24)25)4-5-11(12)23-18(27)16-15(20)14(19)9(3)22-16/h4-6,8,22H,7H2,1-3H3,(H,21,26)(H,23,27)(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408190 (CHEMBL4166687) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@@H](C)c1n[nH]c(=O)o1 |r| Show InChI InChI=1S/C20H21Cl2N5O5/c1-8(2)31-13-7-11(17(28)24-10(4)19-26-27-20(30)32-19)5-6-12(13)25-18(29)16-15(22)14(21)9(3)23-16/h5-8,10,23H,1-4H3,(H,24,28)(H,25,29)(H,27,30)/t10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408200 (CHEMBL4166507) Show SMILES OC(=O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1OCc1ccccc1 Show InChI InChI=1S/C21H17Br2N3O5/c22-15-9-16(26-19(15)23)21(30)25-13-6-7-14(20(29)24-10-18(27)28)17(8-13)31-11-12-4-2-1-3-5-12/h1-9,26H,10-11H2,(H,24,29)(H,25,30)(H,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50407019 (CHEMBL4159291) Show SMILES CC(C)Oc1cc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)ccc1C(=O)NCC(O)=O Show InChI InChI=1S/C18H19Cl2N3O5/c1-8(2)28-12-6-10(4-5-11(12)17(26)21-7-13(24)25)23-18(27)16-15(20)14(19)9(3)22-16/h4-6,8,22H,7H2,1-3H3,(H,21,26)(H,23,27)(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50407009 (CHEMBL4162886) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C190H287N55O57/c1-16-94(9)149(180(296)235-129(81-141(194)255)169(285)227-124(74-93(7)8)172(288)240-150(95(10)17-2)181(297)241-151(100(15)248)182(298)222-116(32-23-67-209-190(203)204)156(272)221-118(57-60-140(193)254)161(277)219-114(30-21-65-207-188(199)200)157(273)224-121(152(196)268)76-102-39-49-108(250)50-40-102)239-173(289)127(79-105-45-55-111(253)56-46-105)230-168(284)128(80-106-86-205-90-211-106)231-159(275)115(31-22-66-208-189(201)202)220-165(281)123(73-92(5)6)225-155(271)97(12)213-174(290)134(88-246)237-167(283)126(78-104-43-53-110(252)54-44-104)229-166(282)125(77-103-41-51-109(251)52-42-103)228-158(274)113(29-20-64-206-187(197)198)217-153(269)96(11)212-163(279)122(72-91(3)4)226-170(286)131(84-147(264)265)233-162(278)119(59-62-145(260)261)218-154(270)98(13)214-177(293)137-34-25-68-242(137)183(299)99(14)215-164(280)130(83-146(262)263)232-160(276)117(58-61-144(258)259)216-143(257)87-210-176(292)136-33-24-70-244(136)186(302)133(82-142(195)256)236-171(287)132(85-148(266)267)234-178(294)139-36-27-71-245(139)185(301)120(28-18-19-63-191)223-175(291)135(89-247)238-179(295)138-35-26-69-243(138)184(300)112(192)75-101-37-47-107(249)48-38-101/h37-56,86,90-100,112-139,149-151,246-253H,16-36,57-85,87-89,191-192H2,1-15H3,(H2,193,254)(H2,194,255)(H2,195,256)(H2,196,268)(H,205,211)(H,210,292)(H,212,279)(H,213,290)(H,214,293)(H,215,280)(H,216,257)(H,217,269)(H,218,270)(H,219,277)(H,220,281)(H,221,272)(H,222,298)(H,223,291)(H,224,273)(H,225,271)(H,226,286)(H,227,285)(H,228,274)(H,229,282)(H,230,284)(H,231,275)(H,232,276)(H,233,278)(H,234,294)(H,235,296)(H,236,287)(H,237,283)(H,238,295)(H,239,289)(H,240,288)(H,241,297)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,197,198,206)(H4,199,200,207)(H4,201,202,208)(H4,203,204,209)/t94-,95-,96-,97-,98-,99+,100+,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,149-,150-,151-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50407015 (CHEMBL4161729) Show SMILES Cl.C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1)C(O)=O |r| Show InChI InChI=1S/C18H20Cl2N4O5.ClH/c1-8-13(19)14(20)15(22-8)17(26)24-11-4-3-10(7-12(11)29-6-5-21)16(25)23-9(2)18(27)28;/h3-4,7,9,22H,5-6,21H2,1-2H3,(H,23,25)(H,24,26)(H,27,28);1H/t9-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50407019 (CHEMBL4159291) Show SMILES CC(C)Oc1cc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)ccc1C(=O)NCC(O)=O Show InChI InChI=1S/C18H19Cl2N3O5/c1-8(2)28-12-6-10(4-5-11(12)17(26)21-7-13(24)25)23-18(27)16-15(20)14(19)9(3)22-16/h4-6,8,22H,7H2,1-3H3,(H,21,26)(H,23,27)(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50226181 ((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...) Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r| Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408189 (CHEMBL4172365) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@@H](C)C(=O)NN |r| Show InChI InChI=1S/C19H23Cl2N5O4/c1-8(2)30-13-7-11(18(28)24-10(4)17(27)26-22)5-6-12(13)25-19(29)16-15(21)14(20)9(3)23-16/h5-8,10,23H,22H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408195 (CHEMBL4175776) Show SMILES Cl.NCCOc1cc(ccc1NC(=O)c1cc(Br)c(Br)[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C23H22Br2N4O5.ClH/c24-15-12-17(27-20(15)25)22(31)28-16-7-6-14(11-19(16)34-9-8-26)21(30)29-18(23(32)33)10-13-4-2-1-3-5-13;/h1-7,11-12,18,27H,8-10,26H2,(H,28,31)(H,29,30)(H,32,33);1H/t18-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50407025 (CHEMBL4159526) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1cc(Br)c(Br)[nH]1)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C18H19Br2N3O5/c1-8(2)28-14-6-10(16(24)21-9(3)18(26)27)4-5-12(14)23-17(25)13-7-11(19)15(20)22-13/h4-9,22H,1-3H3,(H,21,24)(H,23,25)(H,26,27)/t9-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50408188 (CHEMBL4160665) Show SMILES Cl.COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1 |r| Show InChI InChI=1S/C19H22Cl2N4O5.ClH/c1-9-14(20)15(21)16(23-9)18(27)25-12-5-4-11(8-13(12)30-7-6-22)17(26)24-10(2)19(28)29-3;/h4-5,8,10,23H,6-7,22H2,1-3H3,(H,24,26)(H,25,27);1H/t10-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408206 (CHEMBL4169932) Show SMILES CC(C)Oc1cc(NC(=O)c2cc(Br)c(Br)[nH]2)ccc1C(=O)NCC(O)=O Show InChI InChI=1S/C17H17Br2N3O5/c1-8(2)27-13-5-9(3-4-10(13)16(25)20-7-14(23)24)21-17(26)12-6-11(18)15(19)22-12/h3-6,8,22H,7H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408187 (CHEMBL4164066) Show SMILES C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCNC(=O)OC(C)(C)C)c1)C(O)=O |r| Show InChI InChI=1S/C23H28Cl2N4O7/c1-11-16(24)17(25)18(27-11)20(31)29-14-7-6-13(19(30)28-12(2)21(32)33)10-15(14)35-9-8-26-22(34)36-23(3,4)5/h6-7,10,12,27H,8-9H2,1-5H3,(H,26,34)(H,28,30)(H,29,31)(H,32,33)/t12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50408190 (CHEMBL4166687) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@@H](C)c1n[nH]c(=O)o1 |r| Show InChI InChI=1S/C20H21Cl2N5O5/c1-8(2)31-13-7-11(17(28)24-10(4)19-26-27-20(30)32-19)5-6-12(13)25-18(29)16-15(22)14(21)9(3)23-16/h5-8,10,23H,1-4H3,(H,24,28)(H,25,29)(H,27,30)/t10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50408191 (CHEMBL4163243) Show SMILES C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1)c1n[nH]c(=O)o1 |r| Show InChI InChI=1S/C19H20Cl2N6O5/c1-8-13(20)14(21)15(23-8)17(29)25-11-4-3-10(7-12(11)31-6-5-22)16(28)24-9(2)18-26-27-19(30)32-18/h3-4,7,9,23H,5-6,22H2,1-2H3,(H,24,28)(H,25,29)(H,27,30)/t9-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50408187 (CHEMBL4164066) Show SMILES C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCNC(=O)OC(C)(C)C)c1)C(O)=O |r| Show InChI InChI=1S/C23H28Cl2N4O7/c1-11-16(24)17(25)18(27-11)20(31)29-14-7-6-13(19(30)28-12(2)21(32)33)10-15(14)35-9-8-26-22(34)36-23(3,4)5/h6-7,10,12,27H,8-9H2,1-5H3,(H,26,34)(H,28,30)(H,29,31)(H,32,33)/t12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50407460 (CHEMBL4175379) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@H](C)C(O)=O |r| Show InChI InChI=1S/C19H21Cl2N3O5/c1-8(2)29-13-7-11(17(25)23-10(4)19(27)28)5-6-12(13)24-18(26)16-15(21)14(20)9(3)22-16/h5-8,10,22H,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t10-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli (strain K12))	BDBM50408196 (CHEMBL4171156) Show SMILES C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCNC(=O)OC(C)(C)C)c1)c1n[nH]c(=O)o1 |r| Show InChI InChI=1S/C24H28Cl2N6O7/c1-11-16(25)17(26)18(28-11)20(34)30-14-7-6-13(19(33)29-12(2)21-31-32-23(36)38-21)10-15(14)37-9-8-27-22(35)39-24(3,4)5/h6-7,10,12,28H,8-9H2,1-5H3,(H,27,35)(H,29,33)(H,30,34)(H,32,36)/t12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP a...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50408203 (CHEMBL4176270) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)NCC(O)=O Show InChI InChI=1S/C18H19Cl2N3O5/c1-8(2)28-12-6-10(17(26)21-7-13(24)25)4-5-11(12)23-18(27)16-15(20)14(19)9(3)22-16/h4-6,8,22H,7H2,1-3H3,(H,21,26)(H,23,27)(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50407025 (CHEMBL4159526) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1cc(Br)c(Br)[nH]1)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C18H19Br2N3O5/c1-8(2)28-14-6-10(16(24)21-9(3)18(26)27)4-5-12(14)23-17(25)13-7-11(19)15(20)22-13/h4-9,22H,1-3H3,(H,21,24)(H,23,25)(H,26,27)/t9-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50408189 (CHEMBL4172365) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)N[C@@H](C)C(=O)NN |r| Show InChI InChI=1S/C19H23Cl2N5O4/c1-8(2)30-13-7-11(18(28)24-10(4)17(27)26-22)5-6-12(13)25-19(29)16-15(21)14(20)9(3)23-16/h5-8,10,23H,22H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosph...				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair
Cholesterol side-chain cleavage enzyme, mitochondrial (Rattus norvegicus)	BDBM50408203 (CHEMBL4176270) Show SMILES CC(C)Oc1cc(ccc1NC(=O)c1[nH]c(C)c(Cl)c1Cl)C(=O)NCC(O)=O Show InChI InChI=1S/C18H19Cl2N3O5/c1-8(2)28-12-6-10(17(26)21-7-13(24)25)4-5-11(12)23-18(27)16-15(20)14(19)9(3)22-16/h4-6,8,22H,7H2,1-3H3,(H,21,26)(H,23,27)(H,24,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Antibacterial activity against Enterococcus faecalis				Eur J Med Chem 154: 117-132 (2018) Article DOI: 10.1016/j.ejmech.2018.05.011 BindingDB Entry DOI: 10.7270/Q2CV4M9N
					More data for this Ligand-Target Pair