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8 similar compounds to monomer 50158910

Compile data set for download or QSAR
Wt: 2913.3
BDBM50158855
Wt: 2360.8
BDBM50158883
Wt: 282.7
BDBM50158878
Wt: 306.4
BDBM50158879
Wt: 474.9
BDBM50158898
Wt: 549.6
BDBM50158902
Wt: 571.6
BDBM50158904
Wt: 537.5
BDBM50158889

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50158855,50158883,50158878,50158879,50158898,50158902,50158904,50158889   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158883
PNG
(CHEMBL3785964)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1/C106H182N36O25/c1-56(2)49-72(133-92(157)73(50-61-25-11-10-12-26-61)125-79(148)52-124-85(150)66(32-21-45-121-104(113)114)127-86(151)65-31-20-43-119-65)94(159)139-81(58(5)6)100(165)132-69(29-15-18-42-109)88(153)129-70(33-22-46-122-105(115)116)90(155)135-75(53-143)95(160)131-67(27-13-16-40-107)87(152)128-68(28-14-17-41-108)89(154)136-77(55-145)97(162)141-83(60(9)146)102(167)142-48-24-35-78(142)98(163)140-82(59(7)8)101(166)137-76(54-144)96(161)134-74(51-62-36-38-63(147)39-37-62)93(158)130-71(34-23-47-123-106(117)118)91(156)138-80(57(3)4)99(164)126-64(84(110)149)30-19-44-120-103(111)112/h10-12,25-26,36-39,56-60,64-78,80-83,119,143-147H,13-24,27-35,40-55,107-109H2,1-9H3,(H2,110,149)(H,124,150)(H,125,148)(H,126,164)(H,127,151)(H,128,152)(H,129,153)(H,130,158)(H,131,160)(H,132,165)(H,133,157)(H,134,161)(H,135,155)(H,136,154)(H,137,166)(H,138,156)(H,139,159)(H,140,163)(H,141,162)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t60-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,80+,81+,82+,83+/s2
PDB
MMDB

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KEGG

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
240n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158878
PNG
(CHEMBL3785551)
Show SMILES CSCCc1nc(oc1C)-c1cc(N)ccc1Cl
Show InChI InChI=1S/C13H15ClN2OS/c1-8-12(5-6-18-2)16-13(17-8)10-7-9(15)3-4-11(10)14/h3-4,7H,5-6,15H2,1-2H3
PDB
MMDB

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Article
PubMed
n/an/a 1.01E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A using H3K4me2 and ADHP substrate assessed as inhibition of resorufin formation by peroxidase coupled enzyme ass...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158879
PNG
(CHEMBL3786232)
Show SMILES CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O
Show InChI InChI=1S/C20H34O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h11,13,15-16H,6-10,12,14H2,1-5H3,(H,21,22)/b17-11+,18-13+,19-15+
PDB
MMDB

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KEGG

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Article
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A using H3K4me2 and ADHP substrate assessed as inhibition of resorufin formation by peroxidase coupled enzyme ass...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Valosin containing protein, p97 subunit


(Homo sapiens (Human))
BDBM50158904
PNG
(CHEMBL3787683)
Show SMILES CC(C)N1CCN(CCNC2CCN(CC2)c2cccc(c2)-c2cc3cc(ccc3[nH]2)S(F)(F)(F)(F)F)CC1
Show InChI InChI=1S/C28H38F5N5S/c1-21(2)37-16-14-36(15-17-37)13-10-34-24-8-11-38(12-9-24)25-5-3-4-22(18-25)28-20-23-19-26(6-7-27(23)35-28)39(29,30,31,32)33/h3-7,18-21,24,34-35H,8-17H2,1-2H3
PDB

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Article
PubMed
n/an/a 2.15E+4n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP


ACS Med Chem Lett 6: 1225-30 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00364
BindingDB Entry DOI: 10.7270/Q2C82C6S
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50158889
PNG
(CHEMBL3786234)
Show SMILES FC(F)(F)c1ccc(O[C@@H]2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)C1=CCNCC1
Show InChI InChI=1/C24H22F3N3O4S2/c25-24(26,27)16-1-4-20(19(13-16)15-5-8-28-9-6-15)34-21-7-11-33-22-14-17(2-3-18(21)22)36(31,32)30-23-29-10-12-35-23/h1-5,10,12-14,21,28H,6-9,11H2,(H,29,30)/t21-/s2
PDB

KEGG

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Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratr...


ACS Med Chem Lett 6: 1168-70 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00421
BindingDB Entry DOI: 10.7270/Q2H133WN
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50158898
PNG
(CHEMBL3785315)
Show SMILES FC(F)(F)c1ccc(C2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(Cl)c1
Show InChI InChI=1/C19H14ClF3N2O3S2/c20-16-9-11(19(21,22)23)1-3-14(16)13-5-7-28-17-10-12(2-4-15(13)17)30(26,27)25-18-24-6-8-29-18/h1-4,6,8-10,13H,5,7H2,(H,24,25)
PDB

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n/an/a 4n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratr...


ACS Med Chem Lett 6: 1168-70 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00421
BindingDB Entry DOI: 10.7270/Q2H133WN
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50158902
PNG
(CHEMBL3785601)
Show SMILES CC1(C)CC(c2ccc(cc2O1)S(=O)(=O)Nc1nccs1)c1ccc(cc1C1=CCNCC1)C(F)(F)F
Show InChI InChI=1/C26H26F3N3O3S2/c1-25(2)15-22(19-5-3-17(26(27,28)29)13-21(19)16-7-9-30-10-8-16)20-6-4-18(14-23(20)35-25)37(33,34)32-24-31-11-12-36-24/h3-7,11-14,22,30H,8-10,15H2,1-2H3,(H,31,32)
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratr...


ACS Med Chem Lett 6: 1168-70 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00421
BindingDB Entry DOI: 10.7270/Q2H133WN
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50158855
PNG
(CHEMBL3787020)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O
Show InChI InChI=1/C116H198N52O31S3/c1-57(119)91(181)166-80-56-202-201-55-79(167-103(193)73(33-35-82(121)173)160-105(195)77(49-83(122)174)165-104(194)74(36-46-200-3)161-106(196)78(50-84(123)175)164-101(191)71(23-14-45-145-116(137)138)162-109(199)89(58(2)169)168-107(197)76(163-108(80)198)48-60-26-30-62(171)31-27-60)93(183)148-52-86(177)146-51-85(176)147-53-87(178)151-75(47-59-24-28-61(170)29-25-59)92(182)149-54-88(179)150-64(18-9-40-140-111(127)128)94(184)153-65(15-4-6-37-117)96(186)154-66(16-5-7-38-118)97(187)156-68(20-11-42-142-113(131)132)98(188)157-70(22-13-44-144-115(135)136)100(190)159-72(32-34-81(120)172)102(192)158-69(21-12-43-143-114(133)134)99(189)155-67(19-10-41-141-112(129)130)95(185)152-63(90(124)180)17-8-39-139-110(125)126/h24-31,57-58,63-80,89,169-171H,4-23,32-56,117-119H2,1-3H3,(H2,120,172)(H2,121,173)(H2,122,174)(H2,123,175)(H2,124,180)(H,146,177)(H,147,176)(H,148,183)(H,149,182)(H,150,179)(H,151,178)(H,152,185)(H,153,184)(H,154,186)(H,155,189)(H,156,187)(H,157,188)(H,158,192)(H,159,190)(H,160,195)(H,161,196)(H,162,199)(H,163,198)(H,164,191)(H,165,194)(H,166,181)(H,167,193)(H,168,197)(H4,125,126,139)(H4,127,128,140)(H4,129,130,141)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)/t57-,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,89-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 600n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3 as substrate preincubat...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair