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BDBM50115598 CHEMBL3609240

SMILES: [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccc3ccccc13)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=FURVYTLUPQTUFT-RKKGMEECSA-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 = 50115598   
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))		BDBM50115598
PNG
(CHEMBL3609240)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccc3ccccc13)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/C176H274N54O48S7/c1-11-89(4)134-171(276)230-66-33-50-130(230)166(271)207-106(45-22-26-60-179)146(251)216-121(78-232)158(263)202-110(49-32-65-195-176(189)190)147(252)220-128-85-283-282-83-126-163(268)204-108(47-30-63-193-174(185)186)142(247)200-107(46-23-27-61-180)150(255)227-137(93(8)237)169(274)223-124(141(246)196-76-132(241)225-135(91(6)235)168(273)224-129(172(277)278)86-285-284-84-127(222-161(266)120(77-231)215-140(245)103(181)42-29-62-192-173(183)184)164(269)212-117(72-99-40-28-39-98-38-18-19-41-102(98)99)155(260)214-119(74-133(242)243)157(262)228-138(94(9)238)170(275)226-134)81-280-281-82-125(219-148(253)111(55-56-131(182)240)205-152(257)114(69-95-34-14-12-15-35-95)208-139(244)90(5)198-167(272)136(92(7)236)229-165(128)270)162(267)203-105(44-21-25-59-178)144(249)213-118(73-100-75-191-87-197-100)156(261)218-122(79-233)159(264)206-112(57-67-279-10)149(254)199-104(43-20-24-58-177)143(248)210-116(71-97-51-53-101(239)54-52-97)153(258)201-109(48-31-64-194-175(187)188)145(250)209-113(68-88(2)3)151(256)217-123(80-234)160(265)211-115(154(259)221-126)70-96-36-16-13-17-37-96/h12-19,28,34-41,51-54,75,87-94,103-130,134-138,231-239H,11,20-27,29-33,42-50,55-74,76-86,177-181H2,1-10H3,(H2,182,240)(H,191,197)(H,196,246)(H,198,272)(H,199,254)(H,200,247)(H,201,258)(H,202,263)(H,203,267)(H,204,268)(H,205,257)(H,206,264)(H,207,271)(H,208,244)(H,209,250)(H,210,248)(H,211,265)(H,212,269)(H,213,249)(H,214,260)(H,215,245)(H,216,251)(H,217,256)(H,218,261)(H,219,253)(H,220,252)(H,221,259)(H,222,266)(H,223,274)(H,224,273)(H,225,241)(H,226,275)(H,227,255)(H,228,262)(H,229,270)(H,242,243)(H,277,278)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 154n/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))		BDBM50115598
PNG
(CHEMBL3609240)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccc3ccccc13)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/C176H274N54O48S7/c1-11-89(4)134-171(276)230-66-33-50-130(230)166(271)207-106(45-22-26-60-179)146(251)216-121(78-232)158(263)202-110(49-32-65-195-176(189)190)147(252)220-128-85-283-282-83-126-163(268)204-108(47-30-63-193-174(185)186)142(247)200-107(46-23-27-61-180)150(255)227-137(93(8)237)169(274)223-124(141(246)196-76-132(241)225-135(91(6)235)168(273)224-129(172(277)278)86-285-284-84-127(222-161(266)120(77-231)215-140(245)103(181)42-29-62-192-173(183)184)164(269)212-117(72-99-40-28-39-98-38-18-19-41-102(98)99)155(260)214-119(74-133(242)243)157(262)228-138(94(9)238)170(275)226-134)81-280-281-82-125(219-148(253)111(55-56-131(182)240)205-152(257)114(69-95-34-14-12-15-35-95)208-139(244)90(5)198-167(272)136(92(7)236)229-165(128)270)162(267)203-105(44-21-25-59-178)144(249)213-118(73-100-75-191-87-197-100)156(261)218-122(79-233)159(264)206-112(57-67-279-10)149(254)199-104(43-20-24-58-177)143(248)210-116(71-97-51-53-101(239)54-52-97)153(258)201-109(48-31-64-194-175(187)188)145(250)209-113(68-88(2)3)151(256)217-123(80-234)160(265)211-115(154(259)221-126)70-96-36-16-13-17-37-96/h12-19,28,34-41,51-54,75,87-94,103-130,134-138,231-239H,11,20-27,29-33,42-50,55-74,76-86,177-181H2,1-10H3,(H2,182,240)(H,191,197)(H,196,246)(H,198,272)(H,199,254)(H,200,247)(H,201,258)(H,202,263)(H,203,267)(H,204,268)(H,205,257)(H,206,264)(H,207,271)(H,208,244)(H,209,250)(H,210,248)(H,211,265)(H,212,269)(H,213,249)(H,214,260)(H,215,245)(H,216,251)(H,217,256)(H,218,261)(H,219,253)(H,220,252)(H,221,259)(H,222,266)(H,223,274)(H,224,273)(H,225,241)(H,226,275)(H,227,255)(H,228,262)(H,229,270)(H,242,243)(H,277,278)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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
Voltage-gated potassium channel


(Homo sapiens (Human))		BDBM50115598
PNG
(CHEMBL3609240)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccc3ccccc13)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/C176H274N54O48S7/c1-11-89(4)134-171(276)230-66-33-50-130(230)166(271)207-106(45-22-26-60-179)146(251)216-121(78-232)158(263)202-110(49-32-65-195-176(189)190)147(252)220-128-85-283-282-83-126-163(268)204-108(47-30-63-193-174(185)186)142(247)200-107(46-23-27-61-180)150(255)227-137(93(8)237)169(274)223-124(141(246)196-76-132(241)225-135(91(6)235)168(273)224-129(172(277)278)86-285-284-84-127(222-161(266)120(77-231)215-140(245)103(181)42-29-62-192-173(183)184)164(269)212-117(72-99-40-28-39-98-38-18-19-41-102(98)99)155(260)214-119(74-133(242)243)157(262)228-138(94(9)238)170(275)226-134)81-280-281-82-125(219-148(253)111(55-56-131(182)240)205-152(257)114(69-95-34-14-12-15-35-95)208-139(244)90(5)198-167(272)136(92(7)236)229-165(128)270)162(267)203-105(44-21-25-59-178)144(249)213-118(73-100-75-191-87-197-100)156(261)218-122(79-233)159(264)206-112(57-67-279-10)149(254)199-104(43-20-24-58-177)143(248)210-116(71-97-51-53-101(239)54-52-97)153(258)201-109(48-31-64-194-175(187)188)145(250)209-113(68-88(2)3)151(256)217-123(80-234)160(265)211-115(154(259)221-126)70-96-36-16-13-17-37-96/h12-19,28,34-41,51-54,75,87-94,103-130,134-138,231-239H,11,20-27,29-33,42-50,55-74,76-86,177-181H2,1-10H3,(H2,182,240)(H,191,197)(H,196,246)(H,198,272)(H,199,254)(H,200,247)(H,201,258)(H,202,263)(H,203,267)(H,204,268)(H,205,257)(H,206,264)(H,207,271)(H,208,244)(H,209,250)(H,210,248)(H,211,265)(H,212,269)(H,213,249)(H,214,260)(H,215,245)(H,216,251)(H,217,256)(H,218,261)(H,219,253)(H,220,252)(H,221,259)(H,222,266)(H,223,274)(H,224,273)(H,225,241)(H,226,275)(H,227,255)(H,228,262)(H,229,270)(H,242,243)(H,277,278)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 274n/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))		BDBM50115598
PNG
(CHEMBL3609240)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccc3ccccc13)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/C176H274N54O48S7/c1-11-89(4)134-171(276)230-66-33-50-130(230)166(271)207-106(45-22-26-60-179)146(251)216-121(78-232)158(263)202-110(49-32-65-195-176(189)190)147(252)220-128-85-283-282-83-126-163(268)204-108(47-30-63-193-174(185)186)142(247)200-107(46-23-27-61-180)150(255)227-137(93(8)237)169(274)223-124(141(246)196-76-132(241)225-135(91(6)235)168(273)224-129(172(277)278)86-285-284-84-127(222-161(266)120(77-231)215-140(245)103(181)42-29-62-192-173(183)184)164(269)212-117(72-99-40-28-39-98-38-18-19-41-102(98)99)155(260)214-119(74-133(242)243)157(262)228-138(94(9)238)170(275)226-134)81-280-281-82-125(219-148(253)111(55-56-131(182)240)205-152(257)114(69-95-34-14-12-15-35-95)208-139(244)90(5)198-167(272)136(92(7)236)229-165(128)270)162(267)203-105(44-21-25-59-178)144(249)213-118(73-100-75-191-87-197-100)156(261)218-122(79-233)159(264)206-112(57-67-279-10)149(254)199-104(43-20-24-58-177)143(248)210-116(71-97-51-53-101(239)54-52-97)153(258)201-109(48-31-64-194-175(187)188)145(250)209-113(68-88(2)3)151(256)217-123(80-234)160(265)211-115(154(259)221-126)70-96-36-16-13-17-37-96/h12-19,28,34-41,51-54,75,87-94,103-130,134-138,231-239H,11,20-27,29-33,42-50,55-74,76-86,177-181H2,1-10H3,(H2,182,240)(H,191,197)(H,196,246)(H,198,272)(H,199,254)(H,200,247)(H,201,258)(H,202,263)(H,203,267)(H,204,268)(H,205,257)(H,206,264)(H,207,271)(H,208,244)(H,209,250)(H,210,248)(H,211,265)(H,212,269)(H,213,249)(H,214,260)(H,215,245)(H,216,251)(H,217,256)(H,218,261)(H,219,253)(H,220,252)(H,221,259)(H,222,266)(H,223,274)(H,224,273)(H,225,241)(H,226,275)(H,227,255)(H,228,262)(H,229,270)(H,242,243)(H,277,278)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t89-,90-,91+,92+,93+,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,134-,135-,136-,137-,138-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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