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BDBM50115700 CHEMBL3609033

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](CCC(O)=O)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=MTAPHMRNVNWFCB-GZAJEZAUSA-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 = 50115700   
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))		BDBM50115700
PNG
(CHEMBL3609033)
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](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](CCC(O)=O)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/C168H269N53O50S7/c1-13-82(5)125-158(264)204-109(67-124(235)236)148(254)219-130(88(11)229)162(268)217-126(83(6)14-2)163(269)221-60-31-43-120(221)157(263)198-97(39-23-26-55-171)138(244)206-111(71-223)149(255)192-100(42-30-59-186-168(180)181)139(245)210-118-78-276-275-76-116-154(260)194-98(40-28-57-184-166(176)177)134(240)195-102(49-51-123(233)234)142(248)218-129(87(10)228)161(267)213-114(133(239)187-69-122(232)215-127(85(8)226)160(266)214-119(164(270)271)79-278-277-77-117(155(261)216-125)212-152(258)110(70-222)205-132(238)94(172)36-27-56-183-165(174)175)74-273-274-75-115(209-140(246)101(48-50-121(173)231)196-144(250)105(63-89-32-17-15-18-33-89)199-131(237)84(7)189-159(265)128(86(9)227)220-156(118)262)153(259)193-96(38-22-25-54-170)136(242)203-108(66-92-68-182-80-188-92)147(253)208-112(72-224)150(256)197-103(52-61-272-12)141(247)190-95(37-21-24-53-169)135(241)201-107(65-91-44-46-93(230)47-45-91)145(251)191-99(41-29-58-185-167(178)179)137(243)200-104(62-81(3)4)143(249)207-113(73-225)151(257)202-106(146(252)211-116)64-90-34-19-16-20-35-90/h15-20,32-35,44-47,68,80-88,94-120,125-130,222-230H,13-14,21-31,36-43,48-67,69-79,169-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,239)(H,189,265)(H,190,247)(H,191,251)(H,192,255)(H,193,259)(H,194,260)(H,195,240)(H,196,250)(H,197,256)(H,198,263)(H,199,237)(H,200,243)(H,201,241)(H,202,257)(H,203,242)(H,204,264)(H,205,238)(H,206,244)(H,207,249)(H,208,253)(H,209,246)(H,210,245)(H,211,252)(H,212,258)(H,213,267)(H,214,266)(H,215,232)(H,216,261)(H,217,268)(H,218,248)(H,219,254)(H,220,262)(H,233,234)(H,235,236)(H,270,271)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,85+,86+,87+,88+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,125-,126-,127-,128-,129-,130-/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 43n/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
Potassium voltage-gated channel subfamily A member 3


(Homo sapiens (Human))		BDBM50115700
PNG
(CHEMBL3609033)
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](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](CCC(O)=O)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/C168H269N53O50S7/c1-13-82(5)125-158(264)204-109(67-124(235)236)148(254)219-130(88(11)229)162(268)217-126(83(6)14-2)163(269)221-60-31-43-120(221)157(263)198-97(39-23-26-55-171)138(244)206-111(71-223)149(255)192-100(42-30-59-186-168(180)181)139(245)210-118-78-276-275-76-116-154(260)194-98(40-28-57-184-166(176)177)134(240)195-102(49-51-123(233)234)142(248)218-129(87(10)228)161(267)213-114(133(239)187-69-122(232)215-127(85(8)226)160(266)214-119(164(270)271)79-278-277-77-117(155(261)216-125)212-152(258)110(70-222)205-132(238)94(172)36-27-56-183-165(174)175)74-273-274-75-115(209-140(246)101(48-50-121(173)231)196-144(250)105(63-89-32-17-15-18-33-89)199-131(237)84(7)189-159(265)128(86(9)227)220-156(118)262)153(259)193-96(38-22-25-54-170)136(242)203-108(66-92-68-182-80-188-92)147(253)208-112(72-224)150(256)197-103(52-61-272-12)141(247)190-95(37-21-24-53-169)135(241)201-107(65-91-44-46-93(230)47-45-91)145(251)191-99(41-29-58-185-167(178)179)137(243)200-104(62-81(3)4)143(249)207-113(73-225)151(257)202-106(146(252)211-116)64-90-34-19-16-20-35-90/h15-20,32-35,44-47,68,80-88,94-120,125-130,222-230H,13-14,21-31,36-43,48-67,69-79,169-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,239)(H,189,265)(H,190,247)(H,191,251)(H,192,255)(H,193,259)(H,194,260)(H,195,240)(H,196,250)(H,197,256)(H,198,263)(H,199,237)(H,200,243)(H,201,241)(H,202,257)(H,203,242)(H,204,264)(H,205,238)(H,206,244)(H,207,249)(H,208,253)(H,209,246)(H,210,245)(H,211,252)(H,212,258)(H,213,267)(H,214,266)(H,215,232)(H,216,261)(H,217,268)(H,218,248)(H,219,254)(H,220,262)(H,233,234)(H,235,236)(H,270,271)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,85+,86+,87+,88+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,125-,126-,127-,128-,129-,130-/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 20n/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))		BDBM50115700
PNG
(CHEMBL3609033)
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](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](CCC(O)=O)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/C168H269N53O50S7/c1-13-82(5)125-158(264)204-109(67-124(235)236)148(254)219-130(88(11)229)162(268)217-126(83(6)14-2)163(269)221-60-31-43-120(221)157(263)198-97(39-23-26-55-171)138(244)206-111(71-223)149(255)192-100(42-30-59-186-168(180)181)139(245)210-118-78-276-275-76-116-154(260)194-98(40-28-57-184-166(176)177)134(240)195-102(49-51-123(233)234)142(248)218-129(87(10)228)161(267)213-114(133(239)187-69-122(232)215-127(85(8)226)160(266)214-119(164(270)271)79-278-277-77-117(155(261)216-125)212-152(258)110(70-222)205-132(238)94(172)36-27-56-183-165(174)175)74-273-274-75-115(209-140(246)101(48-50-121(173)231)196-144(250)105(63-89-32-17-15-18-33-89)199-131(237)84(7)189-159(265)128(86(9)227)220-156(118)262)153(259)193-96(38-22-25-54-170)136(242)203-108(66-92-68-182-80-188-92)147(253)208-112(72-224)150(256)197-103(52-61-272-12)141(247)190-95(37-21-24-53-169)135(241)201-107(65-91-44-46-93(230)47-45-91)145(251)191-99(41-29-58-185-167(178)179)137(243)200-104(62-81(3)4)143(249)207-113(73-225)151(257)202-106(146(252)211-116)64-90-34-19-16-20-35-90/h15-20,32-35,44-47,68,80-88,94-120,125-130,222-230H,13-14,21-31,36-43,48-67,69-79,169-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,239)(H,189,265)(H,190,247)(H,191,251)(H,192,255)(H,193,259)(H,194,260)(H,195,240)(H,196,250)(H,197,256)(H,198,263)(H,199,237)(H,200,243)(H,201,241)(H,202,257)(H,203,242)(H,204,264)(H,205,238)(H,206,244)(H,207,249)(H,208,253)(H,209,246)(H,210,245)(H,211,252)(H,212,258)(H,213,267)(H,214,266)(H,215,232)(H,216,261)(H,217,268)(H,218,248)(H,219,254)(H,220,262)(H,233,234)(H,235,236)(H,270,271)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,85+,86+,87+,88+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,125-,126-,127-,128-,129-,130-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 5.70n/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))		BDBM50115700
PNG
(CHEMBL3609033)
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](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](CCC(O)=O)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/C168H269N53O50S7/c1-13-82(5)125-158(264)204-109(67-124(235)236)148(254)219-130(88(11)229)162(268)217-126(83(6)14-2)163(269)221-60-31-43-120(221)157(263)198-97(39-23-26-55-171)138(244)206-111(71-223)149(255)192-100(42-30-59-186-168(180)181)139(245)210-118-78-276-275-76-116-154(260)194-98(40-28-57-184-166(176)177)134(240)195-102(49-51-123(233)234)142(248)218-129(87(10)228)161(267)213-114(133(239)187-69-122(232)215-127(85(8)226)160(266)214-119(164(270)271)79-278-277-77-117(155(261)216-125)212-152(258)110(70-222)205-132(238)94(172)36-27-56-183-165(174)175)74-273-274-75-115(209-140(246)101(48-50-121(173)231)196-144(250)105(63-89-32-17-15-18-33-89)199-131(237)84(7)189-159(265)128(86(9)227)220-156(118)262)153(259)193-96(38-22-25-54-170)136(242)203-108(66-92-68-182-80-188-92)147(253)208-112(72-224)150(256)197-103(52-61-272-12)141(247)190-95(37-21-24-53-169)135(241)201-107(65-91-44-46-93(230)47-45-91)145(251)191-99(41-29-58-185-167(178)179)137(243)200-104(62-81(3)4)143(249)207-113(73-225)151(257)202-106(146(252)211-116)64-90-34-19-16-20-35-90/h15-20,32-35,44-47,68,80-88,94-120,125-130,222-230H,13-14,21-31,36-43,48-67,69-79,169-172H2,1-12H3,(H2,173,231)(H,182,188)(H,187,239)(H,189,265)(H,190,247)(H,191,251)(H,192,255)(H,193,259)(H,194,260)(H,195,240)(H,196,250)(H,197,256)(H,198,263)(H,199,237)(H,200,243)(H,201,241)(H,202,257)(H,203,242)(H,204,264)(H,205,238)(H,206,244)(H,207,249)(H,208,253)(H,209,246)(H,210,245)(H,211,252)(H,212,258)(H,213,267)(H,214,266)(H,215,232)(H,216,261)(H,217,268)(H,218,248)(H,219,254)(H,220,262)(H,233,234)(H,235,236)(H,270,271)(H4,174,175,183)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t82-,83-,84-,85+,86+,87+,88+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,125-,126-,127-,128-,129-,130-/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 278n/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