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BDBM50115594 CHEMBL3609237

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)[C@H](C)NC(=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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=SUNRCNJXLTVWOT-RJWYTHCISA-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 = 50115594   
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
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115594
PNG
(CHEMBL3609237)
Show 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)[C@H](C)NC(=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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C170H276N54O48S7/c1-14-84(5)126-160(265)207-112(70-125(235)236)149(254)222-131(91(12)232)164(269)219-127(85(6)15-2)165(270)224-63-34-47-123(224)159(264)201-100(42-24-28-57-173)139(244)209-114(73-226)150(255)196-104(46-33-62-189-170(183)184)140(245)213-121-80-277-276-78-119-156(261)198-102(44-31-60-187-168(179)180)135(240)194-101(43-25-29-58-174)143(248)221-130(90(11)231)162(267)216-117(154(259)191-87(8)133(238)220-129(89(10)230)163(268)217-122(166(271)272)81-279-278-79-120(157(262)218-126)215-153(258)113(72-225)208-134(239)97(175)39-30-59-186-167(177)178)76-274-275-77-118(212-141(246)105(52-53-124(176)234)199-145(250)108(66-92-35-18-16-19-36-92)202-132(237)86(7)192-161(266)128(88(9)229)223-158(121)263)155(260)197-99(41-23-27-56-172)137(242)206-111(69-95-71-185-82-190-95)148(253)211-115(74-227)151(256)200-106(54-64-273-13)142(247)193-98(40-22-26-55-171)136(241)204-110(68-94-48-50-96(233)51-49-94)146(251)195-103(45-32-61-188-169(181)182)138(243)203-107(65-83(3)4)144(249)210-116(75-228)152(257)205-109(147(252)214-119)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-123,126-131,225-233H,14-15,22-34,39-47,52-70,72-81,171-175H2,1-13H3,(H2,176,234)(H,185,190)(H,191,259)(H,192,266)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,260)(H,198,261)(H,199,250)(H,200,256)(H,201,264)(H,202,237)(H,203,243)(H,204,241)(H,205,257)(H,206,242)(H,207,265)(H,208,239)(H,209,244)(H,210,249)(H,211,253)(H,212,246)(H,213,245)(H,214,252)(H,215,258)(H,216,267)(H,217,268)(H,218,262)(H,219,269)(H,220,238)(H,221,248)(H,222,254)(H,223,263)(H,235,236)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t84-,85-,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-,126-,127-,128-,129-,130-,131-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 75n/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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115594
PNG
(CHEMBL3609237)
Show 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)[C@H](C)NC(=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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C170H276N54O48S7/c1-14-84(5)126-160(265)207-112(70-125(235)236)149(254)222-131(91(12)232)164(269)219-127(85(6)15-2)165(270)224-63-34-47-123(224)159(264)201-100(42-24-28-57-173)139(244)209-114(73-226)150(255)196-104(46-33-62-189-170(183)184)140(245)213-121-80-277-276-78-119-156(261)198-102(44-31-60-187-168(179)180)135(240)194-101(43-25-29-58-174)143(248)221-130(90(11)231)162(267)216-117(154(259)191-87(8)133(238)220-129(89(10)230)163(268)217-122(166(271)272)81-279-278-79-120(157(262)218-126)215-153(258)113(72-225)208-134(239)97(175)39-30-59-186-167(177)178)76-274-275-77-118(212-141(246)105(52-53-124(176)234)199-145(250)108(66-92-35-18-16-19-36-92)202-132(237)86(7)192-161(266)128(88(9)229)223-158(121)263)155(260)197-99(41-23-27-56-172)137(242)206-111(69-95-71-185-82-190-95)148(253)211-115(74-227)151(256)200-106(54-64-273-13)142(247)193-98(40-22-26-55-171)136(241)204-110(68-94-48-50-96(233)51-49-94)146(251)195-103(45-32-61-188-169(181)182)138(243)203-107(65-83(3)4)144(249)210-116(75-228)152(257)205-109(147(252)214-119)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-123,126-131,225-233H,14-15,22-34,39-47,52-70,72-81,171-175H2,1-13H3,(H2,176,234)(H,185,190)(H,191,259)(H,192,266)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,260)(H,198,261)(H,199,250)(H,200,256)(H,201,264)(H,202,237)(H,203,243)(H,204,241)(H,205,257)(H,206,242)(H,207,265)(H,208,239)(H,209,244)(H,210,249)(H,211,253)(H,212,246)(H,213,245)(H,214,252)(H,215,258)(H,216,267)(H,217,268)(H,218,262)(H,219,269)(H,220,238)(H,221,248)(H,222,254)(H,223,263)(H,235,236)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t84-,85-,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-,126-,127-,128-,129-,130-,131-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 122n/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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115594
PNG
(CHEMBL3609237)
Show 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)[C@H](C)NC(=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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C170H276N54O48S7/c1-14-84(5)126-160(265)207-112(70-125(235)236)149(254)222-131(91(12)232)164(269)219-127(85(6)15-2)165(270)224-63-34-47-123(224)159(264)201-100(42-24-28-57-173)139(244)209-114(73-226)150(255)196-104(46-33-62-189-170(183)184)140(245)213-121-80-277-276-78-119-156(261)198-102(44-31-60-187-168(179)180)135(240)194-101(43-25-29-58-174)143(248)221-130(90(11)231)162(267)216-117(154(259)191-87(8)133(238)220-129(89(10)230)163(268)217-122(166(271)272)81-279-278-79-120(157(262)218-126)215-153(258)113(72-225)208-134(239)97(175)39-30-59-186-167(177)178)76-274-275-77-118(212-141(246)105(52-53-124(176)234)199-145(250)108(66-92-35-18-16-19-36-92)202-132(237)86(7)192-161(266)128(88(9)229)223-158(121)263)155(260)197-99(41-23-27-56-172)137(242)206-111(69-95-71-185-82-190-95)148(253)211-115(74-227)151(256)200-106(54-64-273-13)142(247)193-98(40-22-26-55-171)136(241)204-110(68-94-48-50-96(233)51-49-94)146(251)195-103(45-32-61-188-169(181)182)138(243)203-107(65-83(3)4)144(249)210-116(75-228)152(257)205-109(147(252)214-119)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-123,126-131,225-233H,14-15,22-34,39-47,52-70,72-81,171-175H2,1-13H3,(H2,176,234)(H,185,190)(H,191,259)(H,192,266)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,260)(H,198,261)(H,199,250)(H,200,256)(H,201,264)(H,202,237)(H,203,243)(H,204,241)(H,205,257)(H,206,242)(H,207,265)(H,208,239)(H,209,244)(H,210,249)(H,211,253)(H,212,246)(H,213,245)(H,214,252)(H,215,258)(H,216,267)(H,217,268)(H,218,262)(H,219,269)(H,220,238)(H,221,248)(H,222,254)(H,223,263)(H,235,236)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t84-,85-,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-,126-,127-,128-,129-,130-,131-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 59n/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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115594
PNG
(CHEMBL3609237)
Show 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)[C@H](C)NC(=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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C170H276N54O48S7/c1-14-84(5)126-160(265)207-112(70-125(235)236)149(254)222-131(91(12)232)164(269)219-127(85(6)15-2)165(270)224-63-34-47-123(224)159(264)201-100(42-24-28-57-173)139(244)209-114(73-226)150(255)196-104(46-33-62-189-170(183)184)140(245)213-121-80-277-276-78-119-156(261)198-102(44-31-60-187-168(179)180)135(240)194-101(43-25-29-58-174)143(248)221-130(90(11)231)162(267)216-117(154(259)191-87(8)133(238)220-129(89(10)230)163(268)217-122(166(271)272)81-279-278-79-120(157(262)218-126)215-153(258)113(72-225)208-134(239)97(175)39-30-59-186-167(177)178)76-274-275-77-118(212-141(246)105(52-53-124(176)234)199-145(250)108(66-92-35-18-16-19-36-92)202-132(237)86(7)192-161(266)128(88(9)229)223-158(121)263)155(260)197-99(41-23-27-56-172)137(242)206-111(69-95-71-185-82-190-95)148(253)211-115(74-227)151(256)200-106(54-64-273-13)142(247)193-98(40-22-26-55-171)136(241)204-110(68-94-48-50-96(233)51-49-94)146(251)195-103(45-32-61-188-169(181)182)138(243)203-107(65-83(3)4)144(249)210-116(75-228)152(257)205-109(147(252)214-119)67-93-37-20-17-21-38-93/h16-21,35-38,48-51,71,82-91,97-123,126-131,225-233H,14-15,22-34,39-47,52-70,72-81,171-175H2,1-13H3,(H2,176,234)(H,185,190)(H,191,259)(H,192,266)(H,193,247)(H,194,240)(H,195,251)(H,196,255)(H,197,260)(H,198,261)(H,199,250)(H,200,256)(H,201,264)(H,202,237)(H,203,243)(H,204,241)(H,205,257)(H,206,242)(H,207,265)(H,208,239)(H,209,244)(H,210,249)(H,211,253)(H,212,246)(H,213,245)(H,214,252)(H,215,258)(H,216,267)(H,217,268)(H,218,262)(H,219,269)(H,220,238)(H,221,248)(H,222,254)(H,223,263)(H,235,236)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t84-,85-,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-,126-,127-,128-,129-,130-,131-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 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)


BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair