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BDBM50115710 CHEMBL3609083

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](CCCCN)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=AMVJLWLQSQKMFM-NJEZZGAYSA-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 = 50115710   
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))		BDBM50115710
PNG
(CHEMBL3609083)
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](CCCCN)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/C173H283N55O48S7/c1-13-87(5)129-163(269)211-115(73-128(239)240)152(258)226-134(93(11)236)167(273)223-130(88(6)14-2)168(274)228-66-35-49-126(228)162(268)205-102(43-23-28-59-176)141(247)213-117(76-230)153(259)199-107(48-34-65-193-173(187)188)142(248)217-124-83-281-279-80-121-158(264)202-105(46-32-63-191-171(183)184)137(243)197-103(44-24-29-60-177)145(251)224-132(91(9)234)165(271)220-122(159(265)201-104(45-25-30-61-178)146(252)225-133(92(10)235)166(272)221-125(169(275)276)84-283-282-82-123(160(266)222-129)219-156(262)116(75-229)212-136(242)99(179)40-31-62-190-170(181)182)81-280-278-79-120(216-143(249)108(54-55-127(180)238)203-148(254)111(69-94-36-17-15-18-37-94)206-135(241)89(7)195-164(270)131(90(8)233)227-161(124)267)157(263)200-101(42-22-27-58-175)139(245)210-114(72-97-74-189-85-194-97)151(257)215-118(77-231)154(260)204-109(56-67-277-12)144(250)196-100(41-21-26-57-174)138(244)208-113(71-96-50-52-98(237)53-51-96)149(255)198-106(47-33-64-192-172(185)186)140(246)207-110(68-86(3)4)147(253)214-119(78-232)155(261)209-112(150(256)218-121)70-95-38-19-16-20-39-95/h15-20,36-39,50-53,74,85-93,99-126,129-134,229-237H,13-14,21-35,40-49,54-73,75-84,174-179H2,1-12H3,(H2,180,238)(H,189,194)(H,195,270)(H,196,250)(H,197,243)(H,198,255)(H,199,259)(H,200,263)(H,201,265)(H,202,264)(H,203,254)(H,204,260)(H,205,268)(H,206,241)(H,207,246)(H,208,244)(H,209,261)(H,210,245)(H,211,269)(H,212,242)(H,213,247)(H,214,253)(H,215,257)(H,216,249)(H,217,248)(H,218,256)(H,219,262)(H,220,271)(H,221,272)(H,222,266)(H,223,273)(H,224,251)(H,225,252)(H,226,258)(H,227,267)(H,239,240)(H,275,276)(H4,181,182,190)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t87-,88-,89-,90+,91+,92+,93+,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-,125-,126-,129-,130-,131-,132-,133-,134-/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 218n/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))		BDBM50115710
PNG
(CHEMBL3609083)
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](CCCCN)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/C173H283N55O48S7/c1-13-87(5)129-163(269)211-115(73-128(239)240)152(258)226-134(93(11)236)167(273)223-130(88(6)14-2)168(274)228-66-35-49-126(228)162(268)205-102(43-23-28-59-176)141(247)213-117(76-230)153(259)199-107(48-34-65-193-173(187)188)142(248)217-124-83-281-279-80-121-158(264)202-105(46-32-63-191-171(183)184)137(243)197-103(44-24-29-60-177)145(251)224-132(91(9)234)165(271)220-122(159(265)201-104(45-25-30-61-178)146(252)225-133(92(10)235)166(272)221-125(169(275)276)84-283-282-82-123(160(266)222-129)219-156(262)116(75-229)212-136(242)99(179)40-31-62-190-170(181)182)81-280-278-79-120(216-143(249)108(54-55-127(180)238)203-148(254)111(69-94-36-17-15-18-37-94)206-135(241)89(7)195-164(270)131(90(8)233)227-161(124)267)157(263)200-101(42-22-27-58-175)139(245)210-114(72-97-74-189-85-194-97)151(257)215-118(77-231)154(260)204-109(56-67-277-12)144(250)196-100(41-21-26-57-174)138(244)208-113(71-96-50-52-98(237)53-51-96)149(255)198-106(47-33-64-192-172(185)186)140(246)207-110(68-86(3)4)147(253)214-119(78-232)155(261)209-112(150(256)218-121)70-95-38-19-16-20-39-95/h15-20,36-39,50-53,74,85-93,99-126,129-134,229-237H,13-14,21-35,40-49,54-73,75-84,174-179H2,1-12H3,(H2,180,238)(H,189,194)(H,195,270)(H,196,250)(H,197,243)(H,198,255)(H,199,259)(H,200,263)(H,201,265)(H,202,264)(H,203,254)(H,204,260)(H,205,268)(H,206,241)(H,207,246)(H,208,244)(H,209,261)(H,210,245)(H,211,269)(H,212,242)(H,213,247)(H,214,253)(H,215,257)(H,216,249)(H,217,248)(H,218,256)(H,219,262)(H,220,271)(H,221,272)(H,222,266)(H,223,273)(H,224,251)(H,225,252)(H,226,258)(H,227,267)(H,239,240)(H,275,276)(H4,181,182,190)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t87-,88-,89-,90+,91+,92+,93+,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-,125-,126-,129-,130-,131-,132-,133-,134-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 5n/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))		BDBM50115710
PNG
(CHEMBL3609083)
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](CCCCN)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/C173H283N55O48S7/c1-13-87(5)129-163(269)211-115(73-128(239)240)152(258)226-134(93(11)236)167(273)223-130(88(6)14-2)168(274)228-66-35-49-126(228)162(268)205-102(43-23-28-59-176)141(247)213-117(76-230)153(259)199-107(48-34-65-193-173(187)188)142(248)217-124-83-281-279-80-121-158(264)202-105(46-32-63-191-171(183)184)137(243)197-103(44-24-29-60-177)145(251)224-132(91(9)234)165(271)220-122(159(265)201-104(45-25-30-61-178)146(252)225-133(92(10)235)166(272)221-125(169(275)276)84-283-282-82-123(160(266)222-129)219-156(262)116(75-229)212-136(242)99(179)40-31-62-190-170(181)182)81-280-278-79-120(216-143(249)108(54-55-127(180)238)203-148(254)111(69-94-36-17-15-18-37-94)206-135(241)89(7)195-164(270)131(90(8)233)227-161(124)267)157(263)200-101(42-22-27-58-175)139(245)210-114(72-97-74-189-85-194-97)151(257)215-118(77-231)154(260)204-109(56-67-277-12)144(250)196-100(41-21-26-57-174)138(244)208-113(71-96-50-52-98(237)53-51-96)149(255)198-106(47-33-64-192-172(185)186)140(246)207-110(68-86(3)4)147(253)214-119(78-232)155(261)209-112(150(256)218-121)70-95-38-19-16-20-39-95/h15-20,36-39,50-53,74,85-93,99-126,129-134,229-237H,13-14,21-35,40-49,54-73,75-84,174-179H2,1-12H3,(H2,180,238)(H,189,194)(H,195,270)(H,196,250)(H,197,243)(H,198,255)(H,199,259)(H,200,263)(H,201,265)(H,202,264)(H,203,254)(H,204,260)(H,205,268)(H,206,241)(H,207,246)(H,208,244)(H,209,261)(H,210,245)(H,211,269)(H,212,242)(H,213,247)(H,214,253)(H,215,257)(H,216,249)(H,217,248)(H,218,256)(H,219,262)(H,220,271)(H,221,272)(H,222,266)(H,223,273)(H,224,251)(H,225,252)(H,226,258)(H,227,267)(H,239,240)(H,275,276)(H4,181,182,190)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t87-,88-,89-,90+,91+,92+,93+,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-,125-,126-,129-,130-,131-,132-,133-,134-/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 122n/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))		BDBM50115710
PNG
(CHEMBL3609083)
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](CCCCN)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/C173H283N55O48S7/c1-13-87(5)129-163(269)211-115(73-128(239)240)152(258)226-134(93(11)236)167(273)223-130(88(6)14-2)168(274)228-66-35-49-126(228)162(268)205-102(43-23-28-59-176)141(247)213-117(76-230)153(259)199-107(48-34-65-193-173(187)188)142(248)217-124-83-281-279-80-121-158(264)202-105(46-32-63-191-171(183)184)137(243)197-103(44-24-29-60-177)145(251)224-132(91(9)234)165(271)220-122(159(265)201-104(45-25-30-61-178)146(252)225-133(92(10)235)166(272)221-125(169(275)276)84-283-282-82-123(160(266)222-129)219-156(262)116(75-229)212-136(242)99(179)40-31-62-190-170(181)182)81-280-278-79-120(216-143(249)108(54-55-127(180)238)203-148(254)111(69-94-36-17-15-18-37-94)206-135(241)89(7)195-164(270)131(90(8)233)227-161(124)267)157(263)200-101(42-22-27-58-175)139(245)210-114(72-97-74-189-85-194-97)151(257)215-118(77-231)154(260)204-109(56-67-277-12)144(250)196-100(41-21-26-57-174)138(244)208-113(71-96-50-52-98(237)53-51-96)149(255)198-106(47-33-64-192-172(185)186)140(246)207-110(68-86(3)4)147(253)214-119(78-232)155(261)209-112(150(256)218-121)70-95-38-19-16-20-39-95/h15-20,36-39,50-53,74,85-93,99-126,129-134,229-237H,13-14,21-35,40-49,54-73,75-84,174-179H2,1-12H3,(H2,180,238)(H,189,194)(H,195,270)(H,196,250)(H,197,243)(H,198,255)(H,199,259)(H,200,263)(H,201,265)(H,202,264)(H,203,254)(H,204,260)(H,205,268)(H,206,241)(H,207,246)(H,208,244)(H,209,261)(H,210,245)(H,211,269)(H,212,242)(H,213,247)(H,214,253)(H,215,257)(H,216,249)(H,217,248)(H,218,256)(H,219,262)(H,220,271)(H,221,272)(H,222,266)(H,223,273)(H,224,251)(H,225,252)(H,226,258)(H,227,267)(H,239,240)(H,275,276)(H4,181,182,190)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t87-,88-,89-,90+,91+,92+,93+,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-,125-,126-,129-,130-,131-,132-,133-,134-/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 318n/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