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BDBM50115816 CHEMBL3609063

SMILES: [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=PBQAFRYWKSMSLJ-ZUFWYUKVSA-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 = 50115816   
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))		BDBM50115816
PNG
(CHEMBL3609063)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N55O48S7/c1-11-85(4)127-164(270)224-63-32-46-123(224)159(265)202-100(41-21-26-57-173)140(246)210-114(74-226)151(257)196-104(45-31-62-189-169(183)184)141(247)214-121-81-277-276-79-119-156(262)199-102(43-29-60-187-167(179)180)135(241)194-101(42-22-27-58-174)144(250)221-130(89(8)231)162(268)217-117(134(240)190-72-125(235)219-128(87(6)229)161(267)218-122(165(271)272)82-279-278-80-120(216-154(260)113(73-225)209-133(239)96(175)37-28-59-186-166(177)178)157(263)198-99(40-20-25-56-172)138(244)208-112(70-126(236)237)150(256)222-131(90(9)232)163(269)220-127)77-274-275-78-118(213-142(248)105(51-52-124(176)234)200-146(252)108(66-91-33-14-12-15-34-91)203-132(238)86(5)192-160(266)129(88(7)230)223-158(121)264)155(261)197-98(39-19-24-55-171)137(243)207-111(69-94-71-185-83-191-94)149(255)212-115(75-227)152(258)201-106(53-64-273-10)143(249)193-97(38-18-23-54-170)136(242)205-110(68-93-47-49-95(233)50-48-93)147(253)195-103(44-30-61-188-168(181)182)139(245)204-107(65-84(2)3)145(251)211-116(76-228)153(259)206-109(148(254)215-119)67-92-35-16-13-17-36-92/h12-17,33-36,47-50,71,83-90,96-123,127-131,225-233H,11,18-32,37-46,51-70,72-82,170-175H2,1-10H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,249)(H,194,241)(H,195,253)(H,196,257)(H,197,261)(H,198,263)(H,199,262)(H,200,252)(H,201,258)(H,202,265)(H,203,238)(H,204,245)(H,205,242)(H,206,259)(H,207,243)(H,208,244)(H,209,239)(H,210,246)(H,211,251)(H,212,255)(H,213,248)(H,214,247)(H,215,254)(H,216,260)(H,217,268)(H,218,267)(H,219,235)(H,220,269)(H,221,250)(H,222,256)(H,223,264)(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+,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-,121-,122-,123-,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

Patents
PubMed
n/an/a 54n/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))		BDBM50115816
PNG
(CHEMBL3609063)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N55O48S7/c1-11-85(4)127-164(270)224-63-32-46-123(224)159(265)202-100(41-21-26-57-173)140(246)210-114(74-226)151(257)196-104(45-31-62-189-169(183)184)141(247)214-121-81-277-276-79-119-156(262)199-102(43-29-60-187-167(179)180)135(241)194-101(42-22-27-58-174)144(250)221-130(89(8)231)162(268)217-117(134(240)190-72-125(235)219-128(87(6)229)161(267)218-122(165(271)272)82-279-278-80-120(216-154(260)113(73-225)209-133(239)96(175)37-28-59-186-166(177)178)157(263)198-99(40-20-25-56-172)138(244)208-112(70-126(236)237)150(256)222-131(90(9)232)163(269)220-127)77-274-275-78-118(213-142(248)105(51-52-124(176)234)200-146(252)108(66-91-33-14-12-15-34-91)203-132(238)86(5)192-160(266)129(88(7)230)223-158(121)264)155(261)197-98(39-19-24-55-171)137(243)207-111(69-94-71-185-83-191-94)149(255)212-115(75-227)152(258)201-106(53-64-273-10)143(249)193-97(38-18-23-54-170)136(242)205-110(68-93-47-49-95(233)50-48-93)147(253)195-103(44-30-61-188-168(181)182)139(245)204-107(65-84(2)3)145(251)211-116(76-228)153(259)206-109(148(254)215-119)67-92-35-16-13-17-36-92/h12-17,33-36,47-50,71,83-90,96-123,127-131,225-233H,11,18-32,37-46,51-70,72-82,170-175H2,1-10H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,249)(H,194,241)(H,195,253)(H,196,257)(H,197,261)(H,198,263)(H,199,262)(H,200,252)(H,201,258)(H,202,265)(H,203,238)(H,204,245)(H,205,242)(H,206,259)(H,207,243)(H,208,244)(H,209,239)(H,210,246)(H,211,251)(H,212,255)(H,213,248)(H,214,247)(H,215,254)(H,216,260)(H,217,268)(H,218,267)(H,219,235)(H,220,269)(H,221,250)(H,222,256)(H,223,264)(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+,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-,121-,122-,123-,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

Patents
PubMed
n/an/a 23n/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))		BDBM50115816
PNG
(CHEMBL3609063)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N55O48S7/c1-11-85(4)127-164(270)224-63-32-46-123(224)159(265)202-100(41-21-26-57-173)140(246)210-114(74-226)151(257)196-104(45-31-62-189-169(183)184)141(247)214-121-81-277-276-79-119-156(262)199-102(43-29-60-187-167(179)180)135(241)194-101(42-22-27-58-174)144(250)221-130(89(8)231)162(268)217-117(134(240)190-72-125(235)219-128(87(6)229)161(267)218-122(165(271)272)82-279-278-80-120(216-154(260)113(73-225)209-133(239)96(175)37-28-59-186-166(177)178)157(263)198-99(40-20-25-56-172)138(244)208-112(70-126(236)237)150(256)222-131(90(9)232)163(269)220-127)77-274-275-78-118(213-142(248)105(51-52-124(176)234)200-146(252)108(66-91-33-14-12-15-34-91)203-132(238)86(5)192-160(266)129(88(7)230)223-158(121)264)155(261)197-98(39-19-24-55-171)137(243)207-111(69-94-71-185-83-191-94)149(255)212-115(75-227)152(258)201-106(53-64-273-10)143(249)193-97(38-18-23-54-170)136(242)205-110(68-93-47-49-95(233)50-48-93)147(253)195-103(44-30-61-188-168(181)182)139(245)204-107(65-84(2)3)145(251)211-116(76-228)153(259)206-109(148(254)215-119)67-92-35-16-13-17-36-92/h12-17,33-36,47-50,71,83-90,96-123,127-131,225-233H,11,18-32,37-46,51-70,72-82,170-175H2,1-10H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,249)(H,194,241)(H,195,253)(H,196,257)(H,197,261)(H,198,263)(H,199,262)(H,200,252)(H,201,258)(H,202,265)(H,203,238)(H,204,245)(H,205,242)(H,206,259)(H,207,243)(H,208,244)(H,209,239)(H,210,246)(H,211,251)(H,212,255)(H,213,248)(H,214,247)(H,215,254)(H,216,260)(H,217,268)(H,218,267)(H,219,235)(H,220,269)(H,221,250)(H,222,256)(H,223,264)(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+,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-,121-,122-,123-,127-,128-,129-,130-,131-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents
PubMed
n/an/a 4.20n/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
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115816
PNG
(CHEMBL3609063)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)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](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)CC |r|
Show InChI InChI=1S/C169H275N55O48S7/c1-11-85(4)127-164(270)224-63-32-46-123(224)159(265)202-100(41-21-26-57-173)140(246)210-114(74-226)151(257)196-104(45-31-62-189-169(183)184)141(247)214-121-81-277-276-79-119-156(262)199-102(43-29-60-187-167(179)180)135(241)194-101(42-22-27-58-174)144(250)221-130(89(8)231)162(268)217-117(134(240)190-72-125(235)219-128(87(6)229)161(267)218-122(165(271)272)82-279-278-80-120(216-154(260)113(73-225)209-133(239)96(175)37-28-59-186-166(177)178)157(263)198-99(40-20-25-56-172)138(244)208-112(70-126(236)237)150(256)222-131(90(9)232)163(269)220-127)77-274-275-78-118(213-142(248)105(51-52-124(176)234)200-146(252)108(66-91-33-14-12-15-34-91)203-132(238)86(5)192-160(266)129(88(7)230)223-158(121)264)155(261)197-98(39-19-24-55-171)137(243)207-111(69-94-71-185-83-191-94)149(255)212-115(75-227)152(258)201-106(53-64-273-10)143(249)193-97(38-18-23-54-170)136(242)205-110(68-93-47-49-95(233)50-48-93)147(253)195-103(44-30-61-188-168(181)182)139(245)204-107(65-84(2)3)145(251)211-116(76-228)153(259)206-109(148(254)215-119)67-92-35-16-13-17-36-92/h12-17,33-36,47-50,71,83-90,96-123,127-131,225-233H,11,18-32,37-46,51-70,72-82,170-175H2,1-10H3,(H2,176,234)(H,185,191)(H,190,240)(H,192,266)(H,193,249)(H,194,241)(H,195,253)(H,196,257)(H,197,261)(H,198,263)(H,199,262)(H,200,252)(H,201,258)(H,202,265)(H,203,238)(H,204,245)(H,205,242)(H,206,259)(H,207,243)(H,208,244)(H,209,239)(H,210,246)(H,211,251)(H,212,255)(H,213,248)(H,214,247)(H,215,254)(H,216,260)(H,217,268)(H,218,267)(H,219,235)(H,220,269)(H,221,250)(H,222,256)(H,223,264)(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+,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-,121-,122-,123-,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

Patents
PubMed
n/an/a 153n/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