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BDBM50115637 CHEMBL3609074

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](CCCCN)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=ROADZYRBNDCTEU-OFJLZMDGSA-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 = 50115637   
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))		BDBM50115637
PNG
(CHEMBL3609074)
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](CCCCN)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/C169H279N53O48S7/c1-13-85(5)126-159(263)205-111(72-125(234)235)149(253)220-131(91(11)230)163(267)218-127(86(6)14-2)164(268)222-66-35-49-122(222)158(262)200-100(44-24-29-60-173)140(244)208-113(75-224)150(254)195-104(48-34-65-188-169(183)184)141(245)211-120-82-275-274-80-118-155(259)197-102(46-32-63-186-167(179)180)136(240)193-101(45-25-30-61-174)144(248)219-130(90(10)229)162(266)214-116(134(238)189-73-124(233)216-128(88(8)227)161(265)215-121(165(269)270)83-277-276-81-119(156(260)217-126)213-153(257)112(74-223)206-133(237)96(175)40-31-62-185-166(177)178)78-272-273-79-117(210-142(246)105(54-55-123(176)232)198-146(250)108(69-92-36-17-15-18-37-92)201-132(236)87(7)190-160(264)129(89(9)228)221-157(120)261)154(258)196-97(41-21-26-57-170)135(239)191-99(43-23-28-59-172)139(243)207-114(76-225)151(255)199-106(56-67-271-12)143(247)192-98(42-22-27-58-171)137(241)203-110(71-94-50-52-95(231)53-51-94)147(251)194-103(47-33-64-187-168(181)182)138(242)202-107(68-84(3)4)145(249)209-115(77-226)152(256)204-109(148(252)212-118)70-93-38-19-16-20-39-93/h15-20,36-39,50-53,84-91,96-122,126-131,223-231H,13-14,21-35,40-49,54-83,170-175H2,1-12H3,(H2,176,232)(H,189,238)(H,190,264)(H,191,239)(H,192,247)(H,193,240)(H,194,251)(H,195,254)(H,196,258)(H,197,259)(H,198,250)(H,199,255)(H,200,262)(H,201,236)(H,202,242)(H,203,241)(H,204,256)(H,205,263)(H,206,237)(H,207,243)(H,208,244)(H,209,249)(H,210,246)(H,211,245)(H,212,252)(H,213,257)(H,214,266)(H,215,265)(H,216,233)(H,217,260)(H,218,267)(H,219,248)(H,220,253)(H,221,261)(H,234,235)(H,269,270)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t85-,86-,87-,88+,89+,90+,91+,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-,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 89n/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))		BDBM50115637
PNG
(CHEMBL3609074)
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](CCCCN)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/C169H279N53O48S7/c1-13-85(5)126-159(263)205-111(72-125(234)235)149(253)220-131(91(11)230)163(267)218-127(86(6)14-2)164(268)222-66-35-49-122(222)158(262)200-100(44-24-29-60-173)140(244)208-113(75-224)150(254)195-104(48-34-65-188-169(183)184)141(245)211-120-82-275-274-80-118-155(259)197-102(46-32-63-186-167(179)180)136(240)193-101(45-25-30-61-174)144(248)219-130(90(10)229)162(266)214-116(134(238)189-73-124(233)216-128(88(8)227)161(265)215-121(165(269)270)83-277-276-81-119(156(260)217-126)213-153(257)112(74-223)206-133(237)96(175)40-31-62-185-166(177)178)78-272-273-79-117(210-142(246)105(54-55-123(176)232)198-146(250)108(69-92-36-17-15-18-37-92)201-132(236)87(7)190-160(264)129(89(9)228)221-157(120)261)154(258)196-97(41-21-26-57-170)135(239)191-99(43-23-28-59-172)139(243)207-114(76-225)151(255)199-106(56-67-271-12)143(247)192-98(42-22-27-58-171)137(241)203-110(71-94-50-52-95(231)53-51-94)147(251)194-103(47-33-64-187-168(181)182)138(242)202-107(68-84(3)4)145(249)209-115(77-226)152(256)204-109(148(252)212-118)70-93-38-19-16-20-39-93/h15-20,36-39,50-53,84-91,96-122,126-131,223-231H,13-14,21-35,40-49,54-83,170-175H2,1-12H3,(H2,176,232)(H,189,238)(H,190,264)(H,191,239)(H,192,247)(H,193,240)(H,194,251)(H,195,254)(H,196,258)(H,197,259)(H,198,250)(H,199,255)(H,200,262)(H,201,236)(H,202,242)(H,203,241)(H,204,256)(H,205,263)(H,206,237)(H,207,243)(H,208,244)(H,209,249)(H,210,246)(H,211,245)(H,212,252)(H,213,257)(H,214,266)(H,215,265)(H,216,233)(H,217,260)(H,218,267)(H,219,248)(H,220,253)(H,221,261)(H,234,235)(H,269,270)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t85-,86-,87-,88+,89+,90+,91+,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-,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 1.70n/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
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115637
PNG
(CHEMBL3609074)
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](CCCCN)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/C169H279N53O48S7/c1-13-85(5)126-159(263)205-111(72-125(234)235)149(253)220-131(91(11)230)163(267)218-127(86(6)14-2)164(268)222-66-35-49-122(222)158(262)200-100(44-24-29-60-173)140(244)208-113(75-224)150(254)195-104(48-34-65-188-169(183)184)141(245)211-120-82-275-274-80-118-155(259)197-102(46-32-63-186-167(179)180)136(240)193-101(45-25-30-61-174)144(248)219-130(90(10)229)162(266)214-116(134(238)189-73-124(233)216-128(88(8)227)161(265)215-121(165(269)270)83-277-276-81-119(156(260)217-126)213-153(257)112(74-223)206-133(237)96(175)40-31-62-185-166(177)178)78-272-273-79-117(210-142(246)105(54-55-123(176)232)198-146(250)108(69-92-36-17-15-18-37-92)201-132(236)87(7)190-160(264)129(89(9)228)221-157(120)261)154(258)196-97(41-21-26-57-170)135(239)191-99(43-23-28-59-172)139(243)207-114(76-225)151(255)199-106(56-67-271-12)143(247)192-98(42-22-27-58-171)137(241)203-110(71-94-50-52-95(231)53-51-94)147(251)194-103(47-33-64-187-168(181)182)138(242)202-107(68-84(3)4)145(249)209-115(77-226)152(256)204-109(148(252)212-118)70-93-38-19-16-20-39-93/h15-20,36-39,50-53,84-91,96-122,126-131,223-231H,13-14,21-35,40-49,54-83,170-175H2,1-12H3,(H2,176,232)(H,189,238)(H,190,264)(H,191,239)(H,192,247)(H,193,240)(H,194,251)(H,195,254)(H,196,258)(H,197,259)(H,198,250)(H,199,255)(H,200,262)(H,201,236)(H,202,242)(H,203,241)(H,204,256)(H,205,263)(H,206,237)(H,207,243)(H,208,244)(H,209,249)(H,210,246)(H,211,245)(H,212,252)(H,213,257)(H,214,266)(H,215,265)(H,216,233)(H,217,260)(H,218,267)(H,219,248)(H,220,253)(H,221,261)(H,234,235)(H,269,270)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t85-,86-,87-,88+,89+,90+,91+,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-,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 190n/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))		BDBM50115637
PNG
(CHEMBL3609074)
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](CCCCN)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/C169H279N53O48S7/c1-13-85(5)126-159(263)205-111(72-125(234)235)149(253)220-131(91(11)230)163(267)218-127(86(6)14-2)164(268)222-66-35-49-122(222)158(262)200-100(44-24-29-60-173)140(244)208-113(75-224)150(254)195-104(48-34-65-188-169(183)184)141(245)211-120-82-275-274-80-118-155(259)197-102(46-32-63-186-167(179)180)136(240)193-101(45-25-30-61-174)144(248)219-130(90(10)229)162(266)214-116(134(238)189-73-124(233)216-128(88(8)227)161(265)215-121(165(269)270)83-277-276-81-119(156(260)217-126)213-153(257)112(74-223)206-133(237)96(175)40-31-62-185-166(177)178)78-272-273-79-117(210-142(246)105(54-55-123(176)232)198-146(250)108(69-92-36-17-15-18-37-92)201-132(236)87(7)190-160(264)129(89(9)228)221-157(120)261)154(258)196-97(41-21-26-57-170)135(239)191-99(43-23-28-59-172)139(243)207-114(76-225)151(255)199-106(56-67-271-12)143(247)192-98(42-22-27-58-171)137(241)203-110(71-94-50-52-95(231)53-51-94)147(251)194-103(47-33-64-187-168(181)182)138(242)202-107(68-84(3)4)145(249)209-115(77-226)152(256)204-109(148(252)212-118)70-93-38-19-16-20-39-93/h15-20,36-39,50-53,84-91,96-122,126-131,223-231H,13-14,21-35,40-49,54-83,170-175H2,1-12H3,(H2,176,232)(H,189,238)(H,190,264)(H,191,239)(H,192,247)(H,193,240)(H,194,251)(H,195,254)(H,196,258)(H,197,259)(H,198,250)(H,199,255)(H,200,262)(H,201,236)(H,202,242)(H,203,241)(H,204,256)(H,205,263)(H,206,237)(H,207,243)(H,208,244)(H,209,249)(H,210,246)(H,211,245)(H,212,252)(H,213,257)(H,214,266)(H,215,265)(H,216,233)(H,217,260)(H,218,267)(H,219,248)(H,220,253)(H,221,261)(H,234,235)(H,269,270)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t85-,86-,87-,88+,89+,90+,91+,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-,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 41n/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