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BDBM50115606 CHEMBL3609248

SMILES: [H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1cccc3ccccc13)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](Cc4cccc5ccccc45)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=DCXXBQMGZMBPTB-ATUURRHKNA-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 = 50115606   
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))
BDBM50115606
PNG
(CHEMBL3609248)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cccc5ccccc45)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)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1/C188H286N54O46S7/c1-12-98(5)145-178(281)224-130(82-110-48-33-46-108-44-21-23-50-114(108)110)168(271)240-150(103(10)250)182(285)238-146(99(6)13-2)183(286)242-75-38-59-142(242)177(280)218-118(54-26-30-69-191)157(260)227-133(87-244)169(272)213-122(58-37-74-207-188(201)202)158(261)231-140-94-293-292-92-138-174(277)215-120(56-35-72-205-186(197)198)153(256)211-119(55-27-31-70-192)161(264)239-149(102(9)249)181(284)234-136(152(255)208-85-144(253)236-147(100(7)247)179(282)235-141(184(287)288)95-295-294-93-139(175(278)237-145)233-172(275)132(86-243)226-151(254)115(193)51-34-71-204-185(195)196)90-290-291-91-137(230-159(262)123(64-65-143(194)252)216-164(267)126(78-104-39-16-14-17-40-104)221-166(269)129(225-180(283)148(101(8)248)241-176(140)279)81-109-47-32-45-107-43-20-22-49-113(107)109)173(276)214-117(53-25-29-68-190)155(258)223-131(83-111-84-203-96-209-111)167(270)229-134(88-245)170(273)217-124(66-76-289-11)160(263)210-116(52-24-28-67-189)154(257)220-128(80-106-60-62-112(251)63-61-106)163(266)212-121(57-36-73-206-187(199)200)156(259)219-125(77-97(3)4)162(265)228-135(89-246)171(274)222-127(165(268)232-138)79-105-41-18-15-19-42-105/h14-23,32-33,39-50,60-63,84,96-103,115-142,145-150,243-251H,12-13,24-31,34-38,51-59,64-83,85-95,189-193H2,1-11H3,(H2,194,252)(H,203,209)(H,208,255)(H,210,263)(H,211,256)(H,212,266)(H,213,272)(H,214,276)(H,215,277)(H,216,267)(H,217,273)(H,218,280)(H,219,259)(H,220,257)(H,221,269)(H,222,274)(H,223,258)(H,224,281)(H,225,283)(H,226,254)(H,227,260)(H,228,265)(H,229,270)(H,230,262)(H,231,261)(H,232,268)(H,233,275)(H,234,284)(H,235,282)(H,236,253)(H,237,278)(H,238,285)(H,239,264)(H,240,271)(H,241,279)(H,287,288)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t98-,99-,100+,101+,102+,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,145-,146-,147-,148-,149-,150-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 39n/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)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115606
PNG
(CHEMBL3609248)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cccc5ccccc45)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)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1/C188H286N54O46S7/c1-12-98(5)145-178(281)224-130(82-110-48-33-46-108-44-21-23-50-114(108)110)168(271)240-150(103(10)250)182(285)238-146(99(6)13-2)183(286)242-75-38-59-142(242)177(280)218-118(54-26-30-69-191)157(260)227-133(87-244)169(272)213-122(58-37-74-207-188(201)202)158(261)231-140-94-293-292-92-138-174(277)215-120(56-35-72-205-186(197)198)153(256)211-119(55-27-31-70-192)161(264)239-149(102(9)249)181(284)234-136(152(255)208-85-144(253)236-147(100(7)247)179(282)235-141(184(287)288)95-295-294-93-139(175(278)237-145)233-172(275)132(86-243)226-151(254)115(193)51-34-71-204-185(195)196)90-290-291-91-137(230-159(262)123(64-65-143(194)252)216-164(267)126(78-104-39-16-14-17-40-104)221-166(269)129(225-180(283)148(101(8)248)241-176(140)279)81-109-47-32-45-107-43-20-22-49-113(107)109)173(276)214-117(53-25-29-68-190)155(258)223-131(83-111-84-203-96-209-111)167(270)229-134(88-245)170(273)217-124(66-76-289-11)160(263)210-116(52-24-28-67-189)154(257)220-128(80-106-60-62-112(251)63-61-106)163(266)212-121(57-36-73-206-187(199)200)156(259)219-125(77-97(3)4)162(265)228-135(89-246)171(274)222-127(165(268)232-138)79-105-41-18-15-19-42-105/h14-23,32-33,39-50,60-63,84,96-103,115-142,145-150,243-251H,12-13,24-31,34-38,51-59,64-83,85-95,189-193H2,1-11H3,(H2,194,252)(H,203,209)(H,208,255)(H,210,263)(H,211,256)(H,212,266)(H,213,272)(H,214,276)(H,215,277)(H,216,267)(H,217,273)(H,218,280)(H,219,259)(H,220,257)(H,221,269)(H,222,274)(H,223,258)(H,224,281)(H,225,283)(H,226,254)(H,227,260)(H,228,265)(H,229,270)(H,230,262)(H,231,261)(H,232,268)(H,233,275)(H,234,284)(H,235,282)(H,236,253)(H,237,278)(H,238,285)(H,239,264)(H,240,271)(H,241,279)(H,287,288)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t98-,99-,100+,101+,102+,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,145-,146-,147-,148-,149-,150-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/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)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115606
PNG
(CHEMBL3609248)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cccc5ccccc45)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)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1/C188H286N54O46S7/c1-12-98(5)145-178(281)224-130(82-110-48-33-46-108-44-21-23-50-114(108)110)168(271)240-150(103(10)250)182(285)238-146(99(6)13-2)183(286)242-75-38-59-142(242)177(280)218-118(54-26-30-69-191)157(260)227-133(87-244)169(272)213-122(58-37-74-207-188(201)202)158(261)231-140-94-293-292-92-138-174(277)215-120(56-35-72-205-186(197)198)153(256)211-119(55-27-31-70-192)161(264)239-149(102(9)249)181(284)234-136(152(255)208-85-144(253)236-147(100(7)247)179(282)235-141(184(287)288)95-295-294-93-139(175(278)237-145)233-172(275)132(86-243)226-151(254)115(193)51-34-71-204-185(195)196)90-290-291-91-137(230-159(262)123(64-65-143(194)252)216-164(267)126(78-104-39-16-14-17-40-104)221-166(269)129(225-180(283)148(101(8)248)241-176(140)279)81-109-47-32-45-107-43-20-22-49-113(107)109)173(276)214-117(53-25-29-68-190)155(258)223-131(83-111-84-203-96-209-111)167(270)229-134(88-245)170(273)217-124(66-76-289-11)160(263)210-116(52-24-28-67-189)154(257)220-128(80-106-60-62-112(251)63-61-106)163(266)212-121(57-36-73-206-187(199)200)156(259)219-125(77-97(3)4)162(265)228-135(89-246)171(274)222-127(165(268)232-138)79-105-41-18-15-19-42-105/h14-23,32-33,39-50,60-63,84,96-103,115-142,145-150,243-251H,12-13,24-31,34-38,51-59,64-83,85-95,189-193H2,1-11H3,(H2,194,252)(H,203,209)(H,208,255)(H,210,263)(H,211,256)(H,212,266)(H,213,272)(H,214,276)(H,215,277)(H,216,267)(H,217,273)(H,218,280)(H,219,259)(H,220,257)(H,221,269)(H,222,274)(H,223,258)(H,224,281)(H,225,283)(H,226,254)(H,227,260)(H,228,265)(H,229,270)(H,230,262)(H,231,261)(H,232,268)(H,233,275)(H,234,284)(H,235,282)(H,236,253)(H,237,278)(H,238,285)(H,239,264)(H,240,271)(H,241,279)(H,287,288)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t98-,99-,100+,101+,102+,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,145-,146-,147-,148-,149-,150-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
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 IL-2 secretion incubated for 30 prior to thapsigargi...


J Med Chem 58: 6784-802 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50115606
PNG
(CHEMBL3609248)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cccc5ccccc45)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)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1/C188H286N54O46S7/c1-12-98(5)145-178(281)224-130(82-110-48-33-46-108-44-21-23-50-114(108)110)168(271)240-150(103(10)250)182(285)238-146(99(6)13-2)183(286)242-75-38-59-142(242)177(280)218-118(54-26-30-69-191)157(260)227-133(87-244)169(272)213-122(58-37-74-207-188(201)202)158(261)231-140-94-293-292-92-138-174(277)215-120(56-35-72-205-186(197)198)153(256)211-119(55-27-31-70-192)161(264)239-149(102(9)249)181(284)234-136(152(255)208-85-144(253)236-147(100(7)247)179(282)235-141(184(287)288)95-295-294-93-139(175(278)237-145)233-172(275)132(86-243)226-151(254)115(193)51-34-71-204-185(195)196)90-290-291-91-137(230-159(262)123(64-65-143(194)252)216-164(267)126(78-104-39-16-14-17-40-104)221-166(269)129(225-180(283)148(101(8)248)241-176(140)279)81-109-47-32-45-107-43-20-22-49-113(107)109)173(276)214-117(53-25-29-68-190)155(258)223-131(83-111-84-203-96-209-111)167(270)229-134(88-245)170(273)217-124(66-76-289-11)160(263)210-116(52-24-28-67-189)154(257)220-128(80-106-60-62-112(251)63-61-106)163(266)212-121(57-36-73-206-187(199)200)156(259)219-125(77-97(3)4)162(265)228-135(89-246)171(274)222-127(165(268)232-138)79-105-41-18-15-19-42-105/h14-23,32-33,39-50,60-63,84,96-103,115-142,145-150,243-251H,12-13,24-31,34-38,51-59,64-83,85-95,189-193H2,1-11H3,(H2,194,252)(H,203,209)(H,208,255)(H,210,263)(H,211,256)(H,212,266)(H,213,272)(H,214,276)(H,215,277)(H,216,267)(H,217,273)(H,218,280)(H,219,259)(H,220,257)(H,221,269)(H,222,274)(H,223,258)(H,224,281)(H,225,283)(H,226,254)(H,227,260)(H,228,265)(H,229,270)(H,230,262)(H,231,261)(H,232,268)(H,233,275)(H,234,284)(H,235,282)(H,236,253)(H,237,278)(H,238,285)(H,239,264)(H,240,271)(H,241,279)(H,287,288)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t98-,99-,100+,101+,102+,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,145-,146-,147-,148-,149-,150-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 49n/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)


Article DOI: 10.1021/acs.jmedchem.5b00495
BindingDB Entry DOI: 10.7270/Q22V2HWG
More data for this
Ligand-Target Pair