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BDBM50115774 CHEMBL3609035

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](CCC(O)=O)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=VNGREVHCNCHCJQ-HUXQHZKRSA-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 = 50115774   
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))		BDBM50115774
PNG
(CHEMBL3609035)
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](CCC(O)=O)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/C172H278N54O50S7/c1-13-85(5)128-162(269)209-113(71-127(239)240)151(258)224-133(91(11)234)166(273)221-129(86(6)14-2)167(274)226-64-33-46-124(226)161(268)203-100(41-23-27-58-175)140(247)211-115(74-228)152(259)197-104(45-32-63-191-172(185)186)141(248)215-122-81-281-279-78-119-157(264)199-102(43-30-61-189-170(181)182)136(243)195-101(42-24-28-59-176)144(251)222-131(89(9)232)164(271)218-120(158(265)201-106(52-54-126(237)238)145(252)223-132(90(10)233)165(272)219-123(168(275)276)82-283-282-80-121(159(266)220-128)217-155(262)114(73-227)210-135(242)97(177)38-29-60-188-169(179)180)79-280-278-77-118(214-142(249)105(51-53-125(178)236)200-147(254)109(67-92-34-17-15-18-35-92)204-134(241)87(7)193-163(270)130(88(8)231)225-160(122)267)156(263)198-99(40-22-26-57-174)138(245)208-112(70-95-72-187-83-192-95)150(257)213-116(75-229)153(260)202-107(55-65-277-12)143(250)194-98(39-21-25-56-173)137(244)206-111(69-94-47-49-96(235)50-48-94)148(255)196-103(44-31-62-190-171(183)184)139(246)205-108(66-84(3)4)146(253)212-117(76-230)154(261)207-110(149(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-124,128-133,227-235H,13-14,21-33,38-46,51-71,73-82,173-177H2,1-12H3,(H2,178,236)(H,187,192)(H,193,270)(H,194,250)(H,195,243)(H,196,255)(H,197,259)(H,198,263)(H,199,264)(H,200,254)(H,201,265)(H,202,260)(H,203,268)(H,204,241)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,269)(H,210,242)(H,211,247)(H,212,253)(H,213,257)(H,214,249)(H,215,248)(H,216,256)(H,217,262)(H,218,271)(H,219,272)(H,220,266)(H,221,273)(H,222,251)(H,223,252)(H,224,258)(H,225,267)(H,237,238)(H,239,240)(H,275,276)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/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-,124-,128-,129-,130-,131-,132-,133-/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 176n/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))		BDBM50115774
PNG
(CHEMBL3609035)
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](CCC(O)=O)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/C172H278N54O50S7/c1-13-85(5)128-162(269)209-113(71-127(239)240)151(258)224-133(91(11)234)166(273)221-129(86(6)14-2)167(274)226-64-33-46-124(226)161(268)203-100(41-23-27-58-175)140(247)211-115(74-228)152(259)197-104(45-32-63-191-172(185)186)141(248)215-122-81-281-279-78-119-157(264)199-102(43-30-61-189-170(181)182)136(243)195-101(42-24-28-59-176)144(251)222-131(89(9)232)164(271)218-120(158(265)201-106(52-54-126(237)238)145(252)223-132(90(10)233)165(272)219-123(168(275)276)82-283-282-80-121(159(266)220-128)217-155(262)114(73-227)210-135(242)97(177)38-29-60-188-169(179)180)79-280-278-77-118(214-142(249)105(51-53-125(178)236)200-147(254)109(67-92-34-17-15-18-35-92)204-134(241)87(7)193-163(270)130(88(8)231)225-160(122)267)156(263)198-99(40-22-26-57-174)138(245)208-112(70-95-72-187-83-192-95)150(257)213-116(75-229)153(260)202-107(55-65-277-12)143(250)194-98(39-21-25-56-173)137(244)206-111(69-94-47-49-96(235)50-48-94)148(255)196-103(44-31-62-190-171(183)184)139(246)205-108(66-84(3)4)146(253)212-117(76-230)154(261)207-110(149(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-124,128-133,227-235H,13-14,21-33,38-46,51-71,73-82,173-177H2,1-12H3,(H2,178,236)(H,187,192)(H,193,270)(H,194,250)(H,195,243)(H,196,255)(H,197,259)(H,198,263)(H,199,264)(H,200,254)(H,201,265)(H,202,260)(H,203,268)(H,204,241)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,269)(H,210,242)(H,211,247)(H,212,253)(H,213,257)(H,214,249)(H,215,248)(H,216,256)(H,217,262)(H,218,271)(H,219,272)(H,220,266)(H,221,273)(H,222,251)(H,223,252)(H,224,258)(H,225,267)(H,237,238)(H,239,240)(H,275,276)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/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-,124-,128-,129-,130-,131-,132-,133-/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 55n/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))		BDBM50115774
PNG
(CHEMBL3609035)
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](CCC(O)=O)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/C172H278N54O50S7/c1-13-85(5)128-162(269)209-113(71-127(239)240)151(258)224-133(91(11)234)166(273)221-129(86(6)14-2)167(274)226-64-33-46-124(226)161(268)203-100(41-23-27-58-175)140(247)211-115(74-228)152(259)197-104(45-32-63-191-172(185)186)141(248)215-122-81-281-279-78-119-157(264)199-102(43-30-61-189-170(181)182)136(243)195-101(42-24-28-59-176)144(251)222-131(89(9)232)164(271)218-120(158(265)201-106(52-54-126(237)238)145(252)223-132(90(10)233)165(272)219-123(168(275)276)82-283-282-80-121(159(266)220-128)217-155(262)114(73-227)210-135(242)97(177)38-29-60-188-169(179)180)79-280-278-77-118(214-142(249)105(51-53-125(178)236)200-147(254)109(67-92-34-17-15-18-35-92)204-134(241)87(7)193-163(270)130(88(8)231)225-160(122)267)156(263)198-99(40-22-26-57-174)138(245)208-112(70-95-72-187-83-192-95)150(257)213-116(75-229)153(260)202-107(55-65-277-12)143(250)194-98(39-21-25-56-173)137(244)206-111(69-94-47-49-96(235)50-48-94)148(255)196-103(44-31-62-190-171(183)184)139(246)205-108(66-84(3)4)146(253)212-117(76-230)154(261)207-110(149(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-124,128-133,227-235H,13-14,21-33,38-46,51-71,73-82,173-177H2,1-12H3,(H2,178,236)(H,187,192)(H,193,270)(H,194,250)(H,195,243)(H,196,255)(H,197,259)(H,198,263)(H,199,264)(H,200,254)(H,201,265)(H,202,260)(H,203,268)(H,204,241)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,269)(H,210,242)(H,211,247)(H,212,253)(H,213,257)(H,214,249)(H,215,248)(H,216,256)(H,217,262)(H,218,271)(H,219,272)(H,220,266)(H,221,273)(H,222,251)(H,223,252)(H,224,258)(H,225,267)(H,237,238)(H,239,240)(H,275,276)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/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-,124-,128-,129-,130-,131-,132-,133-/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 4.90n/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))		BDBM50115774
PNG
(CHEMBL3609035)
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](CCC(O)=O)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/C172H278N54O50S7/c1-13-85(5)128-162(269)209-113(71-127(239)240)151(258)224-133(91(11)234)166(273)221-129(86(6)14-2)167(274)226-64-33-46-124(226)161(268)203-100(41-23-27-58-175)140(247)211-115(74-228)152(259)197-104(45-32-63-191-172(185)186)141(248)215-122-81-281-279-78-119-157(264)199-102(43-30-61-189-170(181)182)136(243)195-101(42-24-28-59-176)144(251)222-131(89(9)232)164(271)218-120(158(265)201-106(52-54-126(237)238)145(252)223-132(90(10)233)165(272)219-123(168(275)276)82-283-282-80-121(159(266)220-128)217-155(262)114(73-227)210-135(242)97(177)38-29-60-188-169(179)180)79-280-278-77-118(214-142(249)105(51-53-125(178)236)200-147(254)109(67-92-34-17-15-18-35-92)204-134(241)87(7)193-163(270)130(88(8)231)225-160(122)267)156(263)198-99(40-22-26-57-174)138(245)208-112(70-95-72-187-83-192-95)150(257)213-116(75-229)153(260)202-107(55-65-277-12)143(250)194-98(39-21-25-56-173)137(244)206-111(69-94-47-49-96(235)50-48-94)148(255)196-103(44-31-62-190-171(183)184)139(246)205-108(66-84(3)4)146(253)212-117(76-230)154(261)207-110(149(256)216-119)68-93-36-19-16-20-37-93/h15-20,34-37,47-50,72,83-91,97-124,128-133,227-235H,13-14,21-33,38-46,51-71,73-82,173-177H2,1-12H3,(H2,178,236)(H,187,192)(H,193,270)(H,194,250)(H,195,243)(H,196,255)(H,197,259)(H,198,263)(H,199,264)(H,200,254)(H,201,265)(H,202,260)(H,203,268)(H,204,241)(H,205,246)(H,206,244)(H,207,261)(H,208,245)(H,209,269)(H,210,242)(H,211,247)(H,212,253)(H,213,257)(H,214,249)(H,215,248)(H,216,256)(H,217,262)(H,218,271)(H,219,272)(H,220,266)(H,221,273)(H,222,251)(H,223,252)(H,224,258)(H,225,267)(H,237,238)(H,239,240)(H,275,276)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/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-,124-,128-,129-,130-,131-,132-,133-/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 60n/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