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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](CCCC)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=BCAVQHJGLXITPN-HMILKZLESA-N

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 = 50115767   
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
Potassium voltage-gated channel subfamily A member 3


(Homo sapiens (Human))		BDBM50115767
PNG
(CHEMBL3609089)
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)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](CCCC)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/C170H276N54O48S6/c1-13-16-41-98-136(241)193-99(42-23-27-56-171)138(243)204-110(68-94-50-52-96(233)53-51-94)147(252)195-104(47-33-62-188-169(181)182)140(245)203-107(65-84(4)5)145(250)210-116(76-228)153(258)205-109(67-93-38-21-18-22-39-93)148(253)214-119-79-275-276-81-121-158(263)223-130(89(10)230)161(266)192-87(8)133(238)202-108(66-92-36-19-17-20-37-92)146(251)200-106(54-55-124(176)234)143(248)212-118(155(260)198-100(43-24-28-57-172)139(244)206-111(69-95-71-185-83-191-95)149(254)211-115(75-227)152(257)196-98)78-274-273-77-117(216-163(268)131(90(11)231)221-144(249)102(45-26-30-59-174)194-137(242)103(199-156(119)261)46-32-61-187-168(179)180)135(240)190-72-125(235)218-129(88(9)229)162(267)217-122(166(271)272)82-278-277-80-120(215-154(259)113(73-225)208-134(239)97(175)40-31-60-186-167(177)178)157(262)219-127(85(6)14-2)160(265)207-112(70-126(236)237)150(255)222-132(91(12)232)164(269)220-128(86(7)15-3)165(270)224-64-35-49-123(224)159(264)201-101(44-25-29-58-173)141(246)209-114(74-226)151(256)197-105(142(247)213-121)48-34-63-189-170(183)184/h17-22,36-39,50-53,71,83-91,97-123,127-132,225-233H,13-16,23-35,40-49,54-70,72-82,171-175H2,1-12H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,241)(H,194,242)(H,195,252)(H,196,257)(H,197,256)(H,198,260)(H,199,261)(H,200,251)(H,201,264)(H,202,238)(H,203,245)(H,204,243)(H,205,258)(H,206,244)(H,207,265)(H,208,239)(H,209,246)(H,210,250)(H,211,254)(H,212,248)(H,213,247)(H,214,253)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,249)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/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-,127-,128-,129-,130-,131-,132-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 153n/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
Potassium voltage-gated channel subfamily A member 1


(Homo sapiens (Human))		BDBM50115767
PNG
(CHEMBL3609089)
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)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](CCCC)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/C170H276N54O48S6/c1-13-16-41-98-136(241)193-99(42-23-27-56-171)138(243)204-110(68-94-50-52-96(233)53-51-94)147(252)195-104(47-33-62-188-169(181)182)140(245)203-107(65-84(4)5)145(250)210-116(76-228)153(258)205-109(67-93-38-21-18-22-39-93)148(253)214-119-79-275-276-81-121-158(263)223-130(89(10)230)161(266)192-87(8)133(238)202-108(66-92-36-19-17-20-37-92)146(251)200-106(54-55-124(176)234)143(248)212-118(155(260)198-100(43-24-28-57-172)139(244)206-111(69-95-71-185-83-191-95)149(254)211-115(75-227)152(257)196-98)78-274-273-77-117(216-163(268)131(90(11)231)221-144(249)102(45-26-30-59-174)194-137(242)103(199-156(119)261)46-32-61-187-168(179)180)135(240)190-72-125(235)218-129(88(9)229)162(267)217-122(166(271)272)82-278-277-80-120(215-154(259)113(73-225)208-134(239)97(175)40-31-60-186-167(177)178)157(262)219-127(85(6)14-2)160(265)207-112(70-126(236)237)150(255)222-132(91(12)232)164(269)220-128(86(7)15-3)165(270)224-64-35-49-123(224)159(264)201-101(44-25-29-58-173)141(246)209-114(74-226)151(256)197-105(142(247)213-121)48-34-63-189-170(183)184/h17-22,36-39,50-53,71,83-91,97-123,127-132,225-233H,13-16,23-35,40-49,54-70,72-82,171-175H2,1-12H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,241)(H,194,242)(H,195,252)(H,196,257)(H,197,256)(H,198,260)(H,199,261)(H,200,251)(H,201,264)(H,202,238)(H,203,245)(H,204,243)(H,205,258)(H,206,244)(H,207,265)(H,208,239)(H,209,246)(H,210,250)(H,211,254)(H,212,248)(H,213,247)(H,214,253)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,249)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/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-,127-,128-,129-,130-,131-,132-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 15n/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
Potassium voltage-gated channel subfamily A member 3


(Homo sapiens (Human))		BDBM50115767
PNG
(CHEMBL3609089)
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)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](CCCC)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/C170H276N54O48S6/c1-13-16-41-98-136(241)193-99(42-23-27-56-171)138(243)204-110(68-94-50-52-96(233)53-51-94)147(252)195-104(47-33-62-188-169(181)182)140(245)203-107(65-84(4)5)145(250)210-116(76-228)153(258)205-109(67-93-38-21-18-22-39-93)148(253)214-119-79-275-276-81-121-158(263)223-130(89(10)230)161(266)192-87(8)133(238)202-108(66-92-36-19-17-20-37-92)146(251)200-106(54-55-124(176)234)143(248)212-118(155(260)198-100(43-24-28-57-172)139(244)206-111(69-95-71-185-83-191-95)149(254)211-115(75-227)152(257)196-98)78-274-273-77-117(216-163(268)131(90(11)231)221-144(249)102(45-26-30-59-174)194-137(242)103(199-156(119)261)46-32-61-187-168(179)180)135(240)190-72-125(235)218-129(88(9)229)162(267)217-122(166(271)272)82-278-277-80-120(215-154(259)113(73-225)208-134(239)97(175)40-31-60-186-167(177)178)157(262)219-127(85(6)14-2)160(265)207-112(70-126(236)237)150(255)222-132(91(12)232)164(269)220-128(86(7)15-3)165(270)224-64-35-49-123(224)159(264)201-101(44-25-29-58-173)141(246)209-114(74-226)151(256)197-105(142(247)213-121)48-34-63-189-170(183)184/h17-22,36-39,50-53,71,83-91,97-123,127-132,225-233H,13-16,23-35,40-49,54-70,72-82,171-175H2,1-12H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,241)(H,194,242)(H,195,252)(H,196,257)(H,197,256)(H,198,260)(H,199,261)(H,200,251)(H,201,264)(H,202,238)(H,203,245)(H,204,243)(H,205,258)(H,206,244)(H,207,265)(H,208,239)(H,209,246)(H,210,250)(H,211,254)(H,212,248)(H,213,247)(H,214,253)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,249)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/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-,127-,128-,129-,130-,131-,132-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 40n/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
Potassium voltage-gated channel subfamily A member 3


(Homo sapiens (Human))		BDBM50115767
PNG
(CHEMBL3609089)
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)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](CCCC)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/C170H276N54O48S6/c1-13-16-41-98-136(241)193-99(42-23-27-56-171)138(243)204-110(68-94-50-52-96(233)53-51-94)147(252)195-104(47-33-62-188-169(181)182)140(245)203-107(65-84(4)5)145(250)210-116(76-228)153(258)205-109(67-93-38-21-18-22-39-93)148(253)214-119-79-275-276-81-121-158(263)223-130(89(10)230)161(266)192-87(8)133(238)202-108(66-92-36-19-17-20-37-92)146(251)200-106(54-55-124(176)234)143(248)212-118(155(260)198-100(43-24-28-57-172)139(244)206-111(69-95-71-185-83-191-95)149(254)211-115(75-227)152(257)196-98)78-274-273-77-117(216-163(268)131(90(11)231)221-144(249)102(45-26-30-59-174)194-137(242)103(199-156(119)261)46-32-61-187-168(179)180)135(240)190-72-125(235)218-129(88(9)229)162(267)217-122(166(271)272)82-278-277-80-120(215-154(259)113(73-225)208-134(239)97(175)40-31-60-186-167(177)178)157(262)219-127(85(6)14-2)160(265)207-112(70-126(236)237)150(255)222-132(91(12)232)164(269)220-128(86(7)15-3)165(270)224-64-35-49-123(224)159(264)201-101(44-25-29-58-173)141(246)209-114(74-226)151(256)197-105(142(247)213-121)48-34-63-189-170(183)184/h17-22,36-39,50-53,71,83-91,97-123,127-132,225-233H,13-16,23-35,40-49,54-70,72-82,171-175H2,1-12H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,241)(H,194,242)(H,195,252)(H,196,257)(H,197,256)(H,198,260)(H,199,261)(H,200,251)(H,201,264)(H,202,238)(H,203,245)(H,204,243)(H,205,258)(H,206,244)(H,207,265)(H,208,239)(H,209,246)(H,210,250)(H,211,254)(H,212,248)(H,213,247)(H,214,253)(H,215,259)(H,216,268)(H,217,267)(H,218,235)(H,219,262)(H,220,269)(H,221,249)(H,222,255)(H,223,263)(H,236,237)(H,271,272)(H4,177,178,186)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/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-,127-,128-,129-,130-,131-,132-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Similars
PubMed
n/an/a 303n/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