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BDBM50115676 CHEMBL3609265

SMILES: [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@]1([H])CSSC[C@]3([H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@]([H])(NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC2=O)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=XBEOCUXEKFHXDW-PXEKDMMSSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50115676   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115676
PNG
(CHEMBL3609265)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C171H276N54O49S7/c1-13-85(5)128-161(267)209-113(71-127(238)239)152(258)223-133(91(11)232)165(271)221-129(86(6)14-2)166(272)225-64-33-46-123(225)160(266)203-100(41-23-27-58-174)141(247)210-114(74-226)153(259)198-104(45-32-63-190-171(184)185)142(248)214-121-81-279-278-79-119-157(263)200-102(43-30-61-188-169(180)181)137(243)196-101(42-24-28-59-175)146(252)222-132(90(10)231)164(270)217-117(136(242)191-73-125(235)219-130(88(8)229)163(269)218-122(167(273)274)82-281-280-80-120(158(264)220-128)215-144(250)106(52-54-126(236)237)194-135(241)97(176)38-29-60-187-168(178)179)77-276-277-78-118(213-143(249)105(51-53-124(177)234)201-148(254)109(67-92-34-17-15-18-35-92)204-134(240)87(7)193-162(268)131(89(9)230)224-159(121)265)156(262)199-99(40-22-26-57-173)139(245)208-112(70-95-72-186-83-192-95)151(257)212-115(75-227)154(260)202-107(55-65-275-12)145(251)195-98(39-21-25-56-172)138(244)206-111(69-94-47-49-96(233)50-48-94)149(255)197-103(44-31-62-189-170(182)183)140(246)205-108(66-84(3)4)147(253)211-116(76-228)155(261)207-110(150(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-123,128-133,226-233H,13-14,21-33,38-46,51-71,73-82,172-176H2,1-12H3,(H2,177,234)(H,186,192)(H,191,242)(H,193,268)(H,194,241)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,262)(H,200,263)(H,201,254)(H,202,260)(H,203,266)(H,204,240)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,267)(H,210,247)(H,211,253)(H,212,257)(H,213,249)(H,214,248)(H,215,250)(H,216,256)(H,217,270)(H,218,269)(H,219,235)(H,220,264)(H,221,271)(H,222,252)(H,223,258)(H,224,265)(H,236,237)(H,238,239)(H,273,274)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t85-,86-,87-,88+,89+,90+,91+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,128-,129-,130-,131-,132-,133-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 39n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsi...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115676
PNG
(CHEMBL3609265)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C171H276N54O49S7/c1-13-85(5)128-161(267)209-113(71-127(238)239)152(258)223-133(91(11)232)165(271)221-129(86(6)14-2)166(272)225-64-33-46-123(225)160(266)203-100(41-23-27-58-174)141(247)210-114(74-226)153(259)198-104(45-32-63-190-171(184)185)142(248)214-121-81-279-278-79-119-157(263)200-102(43-30-61-188-169(180)181)137(243)196-101(42-24-28-59-175)146(252)222-132(90(10)231)164(270)217-117(136(242)191-73-125(235)219-130(88(8)229)163(269)218-122(167(273)274)82-281-280-80-120(158(264)220-128)215-144(250)106(52-54-126(236)237)194-135(241)97(176)38-29-60-187-168(178)179)77-276-277-78-118(213-143(249)105(51-53-124(177)234)201-148(254)109(67-92-34-17-15-18-35-92)204-134(240)87(7)193-162(268)131(89(9)230)224-159(121)265)156(262)199-99(40-22-26-57-173)139(245)208-112(70-95-72-186-83-192-95)151(257)212-115(75-227)154(260)202-107(55-65-275-12)145(251)195-98(39-21-25-56-172)138(244)206-111(69-94-47-49-96(233)50-48-94)149(255)197-103(44-31-62-189-170(182)183)140(246)205-108(66-84(3)4)147(253)211-116(76-228)155(261)207-110(150(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-123,128-133,226-233H,13-14,21-33,38-46,51-71,73-82,172-176H2,1-12H3,(H2,177,234)(H,186,192)(H,191,242)(H,193,268)(H,194,241)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,262)(H,200,263)(H,201,254)(H,202,260)(H,203,266)(H,204,240)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,267)(H,210,247)(H,211,253)(H,212,257)(H,213,249)(H,214,248)(H,215,250)(H,216,256)(H,217,270)(H,218,269)(H,219,235)(H,220,264)(H,221,271)(H,222,252)(H,223,258)(H,224,265)(H,236,237)(H,238,239)(H,273,274)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t85-,86-,87-,88+,89+,90+,91+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,128-,129-,130-,131-,132-,133-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 29n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IL-2 secretion incubated for 30 prior to thapsigargi...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115676
PNG
(CHEMBL3609265)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C171H276N54O49S7/c1-13-85(5)128-161(267)209-113(71-127(238)239)152(258)223-133(91(11)232)165(271)221-129(86(6)14-2)166(272)225-64-33-46-123(225)160(266)203-100(41-23-27-58-174)141(247)210-114(74-226)153(259)198-104(45-32-63-190-171(184)185)142(248)214-121-81-279-278-79-119-157(263)200-102(43-30-61-188-169(180)181)137(243)196-101(42-24-28-59-175)146(252)222-132(90(10)231)164(270)217-117(136(242)191-73-125(235)219-130(88(8)229)163(269)218-122(167(273)274)82-281-280-80-120(158(264)220-128)215-144(250)106(52-54-126(236)237)194-135(241)97(176)38-29-60-187-168(178)179)77-276-277-78-118(213-143(249)105(51-53-124(177)234)201-148(254)109(67-92-34-17-15-18-35-92)204-134(240)87(7)193-162(268)131(89(9)230)224-159(121)265)156(262)199-99(40-22-26-57-173)139(245)208-112(70-95-72-186-83-192-95)151(257)212-115(75-227)154(260)202-107(55-65-275-12)145(251)195-98(39-21-25-56-172)138(244)206-111(69-94-47-49-96(233)50-48-94)149(255)197-103(44-31-62-189-170(182)183)140(246)205-108(66-84(3)4)147(253)211-116(76-228)155(261)207-110(150(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-123,128-133,226-233H,13-14,21-33,38-46,51-71,73-82,172-176H2,1-12H3,(H2,177,234)(H,186,192)(H,191,242)(H,193,268)(H,194,241)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,262)(H,200,263)(H,201,254)(H,202,260)(H,203,266)(H,204,240)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,267)(H,210,247)(H,211,253)(H,212,257)(H,213,249)(H,214,248)(H,215,250)(H,216,256)(H,217,270)(H,218,269)(H,219,235)(H,220,264)(H,221,271)(H,222,252)(H,223,258)(H,224,265)(H,236,237)(H,238,239)(H,273,274)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t85-,86-,87-,88+,89+,90+,91+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,128-,129-,130-,131-,132-,133-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch cla...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115676
PNG
(CHEMBL3609265)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C171H276N54O49S7/c1-13-85(5)128-161(267)209-113(71-127(238)239)152(258)223-133(91(11)232)165(271)221-129(86(6)14-2)166(272)225-64-33-46-123(225)160(266)203-100(41-23-27-58-174)141(247)210-114(74-226)153(259)198-104(45-32-63-190-171(184)185)142(248)214-121-81-279-278-79-119-157(263)200-102(43-30-61-188-169(180)181)137(243)196-101(42-24-28-59-175)146(252)222-132(90(10)231)164(270)217-117(136(242)191-73-125(235)219-130(88(8)229)163(269)218-122(167(273)274)82-281-280-80-120(158(264)220-128)215-144(250)106(52-54-126(236)237)194-135(241)97(176)38-29-60-187-168(178)179)77-276-277-78-118(213-143(249)105(51-53-124(177)234)201-148(254)109(67-92-34-17-15-18-35-92)204-134(240)87(7)193-162(268)131(89(9)230)224-159(121)265)156(262)199-99(40-22-26-57-173)139(245)208-112(70-95-72-186-83-192-95)151(257)212-115(75-227)154(260)202-107(55-65-275-12)145(251)195-98(39-21-25-56-172)138(244)206-111(69-94-47-49-96(233)50-48-94)149(255)197-103(44-31-62-189-170(182)183)140(246)205-108(66-84(3)4)147(253)211-116(76-228)155(261)207-110(150(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-123,128-133,226-233H,13-14,21-33,38-46,51-71,73-82,172-176H2,1-12H3,(H2,177,234)(H,186,192)(H,191,242)(H,193,268)(H,194,241)(H,195,251)(H,196,243)(H,197,255)(H,198,259)(H,199,262)(H,200,263)(H,201,254)(H,202,260)(H,203,266)(H,204,240)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,267)(H,210,247)(H,211,253)(H,212,257)(H,213,249)(H,214,248)(H,215,250)(H,216,256)(H,217,270)(H,218,269)(H,219,235)(H,220,264)(H,221,271)(H,222,252)(H,223,258)(H,224,265)(H,236,237)(H,238,239)(H,273,274)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t85-,86-,87-,88+,89+,90+,91+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,128-,129-,130-,131-,132-,133-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 95n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clam...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair