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BDBM50115699 CHEMBL3609032

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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCC(O)=O)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=XLIJKTNAZVSZOH-QJNWWCANSA-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 = 50115699   
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))		BDBM50115699
PNG
(CHEMBL3609032)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCC(O)=O)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/C168H269N51O50S7/c1-13-83(5)126-159(262)202-110(68-125(233)234)149(252)217-131(89(11)227)163(266)215-127(84(6)14-2)164(267)219-61-32-44-121(219)158(261)196-98(40-23-27-56-171)138(241)204-112(72-221)150(253)191-101(43-31-60-184-168(179)180)139(242)208-119-79-274-273-77-117-155(258)194-103(50-52-124(231)232)140(243)189-99(41-24-28-57-172)143(246)216-130(88(10)226)162(265)211-115(134(237)185-70-123(230)213-128(86(8)224)161(264)212-120(165(268)269)80-276-275-78-118(156(259)214-126)210-153(256)111(71-220)203-133(236)95(173)37-29-58-182-166(175)176)75-271-272-76-116(207-141(244)102(49-51-122(174)229)193-145(248)106(64-90-33-17-15-18-34-90)197-132(235)85(7)187-160(263)129(87(9)225)218-157(119)260)154(257)192-97(39-22-26-55-170)136(239)201-109(67-93-69-181-81-186-93)148(251)206-113(73-222)151(254)195-104(53-62-270-12)142(245)188-96(38-21-25-54-169)135(238)199-108(66-92-45-47-94(228)48-46-92)146(249)190-100(42-30-59-183-167(177)178)137(240)198-105(63-82(3)4)144(247)205-114(74-223)152(255)200-107(147(250)209-117)65-91-35-19-16-20-36-91/h15-20,33-36,45-48,69,81-89,95-121,126-131,220-228H,13-14,21-32,37-44,49-68,70-80,169-173H2,1-12H3,(H2,174,229)(H,181,186)(H,185,237)(H,187,263)(H,188,245)(H,189,243)(H,190,249)(H,191,253)(H,192,257)(H,193,248)(H,194,258)(H,195,254)(H,196,261)(H,197,235)(H,198,240)(H,199,238)(H,200,255)(H,201,239)(H,202,262)(H,203,236)(H,204,241)(H,205,247)(H,206,251)(H,207,244)(H,208,242)(H,209,250)(H,210,256)(H,211,265)(H,212,264)(H,213,230)(H,214,259)(H,215,266)(H,216,246)(H,217,252)(H,218,260)(H,231,232)(H,233,234)(H,268,269)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t83-,84-,85-,86+,87+,88+,89+,95-,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-,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 1.96E+3n/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))		BDBM50115699
PNG
(CHEMBL3609032)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCC(O)=O)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/C168H269N51O50S7/c1-13-83(5)126-159(262)202-110(68-125(233)234)149(252)217-131(89(11)227)163(266)215-127(84(6)14-2)164(267)219-61-32-44-121(219)158(261)196-98(40-23-27-56-171)138(241)204-112(72-221)150(253)191-101(43-31-60-184-168(179)180)139(242)208-119-79-274-273-77-117-155(258)194-103(50-52-124(231)232)140(243)189-99(41-24-28-57-172)143(246)216-130(88(10)226)162(265)211-115(134(237)185-70-123(230)213-128(86(8)224)161(264)212-120(165(268)269)80-276-275-78-118(156(259)214-126)210-153(256)111(71-220)203-133(236)95(173)37-29-58-182-166(175)176)75-271-272-76-116(207-141(244)102(49-51-122(174)229)193-145(248)106(64-90-33-17-15-18-34-90)197-132(235)85(7)187-160(263)129(87(9)225)218-157(119)260)154(257)192-97(39-22-26-55-170)136(239)201-109(67-93-69-181-81-186-93)148(251)206-113(73-222)151(254)195-104(53-62-270-12)142(245)188-96(38-21-25-54-169)135(238)199-108(66-92-45-47-94(228)48-46-92)146(249)190-100(42-30-59-183-167(177)178)137(240)198-105(63-82(3)4)144(247)205-114(74-223)152(255)200-107(147(250)209-117)65-91-35-19-16-20-36-91/h15-20,33-36,45-48,69,81-89,95-121,126-131,220-228H,13-14,21-32,37-44,49-68,70-80,169-173H2,1-12H3,(H2,174,229)(H,181,186)(H,185,237)(H,187,263)(H,188,245)(H,189,243)(H,190,249)(H,191,253)(H,192,257)(H,193,248)(H,194,258)(H,195,254)(H,196,261)(H,197,235)(H,198,240)(H,199,238)(H,200,255)(H,201,239)(H,202,262)(H,203,236)(H,204,241)(H,205,247)(H,206,251)(H,207,244)(H,208,242)(H,209,250)(H,210,256)(H,211,265)(H,212,264)(H,213,230)(H,214,259)(H,215,266)(H,216,246)(H,217,252)(H,218,260)(H,231,232)(H,233,234)(H,268,269)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t83-,84-,85-,86+,87+,88+,89+,95-,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-,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 730n/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))		BDBM50115699
PNG
(CHEMBL3609032)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCC(O)=O)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/C168H269N51O50S7/c1-13-83(5)126-159(262)202-110(68-125(233)234)149(252)217-131(89(11)227)163(266)215-127(84(6)14-2)164(267)219-61-32-44-121(219)158(261)196-98(40-23-27-56-171)138(241)204-112(72-221)150(253)191-101(43-31-60-184-168(179)180)139(242)208-119-79-274-273-77-117-155(258)194-103(50-52-124(231)232)140(243)189-99(41-24-28-57-172)143(246)216-130(88(10)226)162(265)211-115(134(237)185-70-123(230)213-128(86(8)224)161(264)212-120(165(268)269)80-276-275-78-118(156(259)214-126)210-153(256)111(71-220)203-133(236)95(173)37-29-58-182-166(175)176)75-271-272-76-116(207-141(244)102(49-51-122(174)229)193-145(248)106(64-90-33-17-15-18-34-90)197-132(235)85(7)187-160(263)129(87(9)225)218-157(119)260)154(257)192-97(39-22-26-55-170)136(239)201-109(67-93-69-181-81-186-93)148(251)206-113(73-222)151(254)195-104(53-62-270-12)142(245)188-96(38-21-25-54-169)135(238)199-108(66-92-45-47-94(228)48-46-92)146(249)190-100(42-30-59-183-167(177)178)137(240)198-105(63-82(3)4)144(247)205-114(74-223)152(255)200-107(147(250)209-117)65-91-35-19-16-20-36-91/h15-20,33-36,45-48,69,81-89,95-121,126-131,220-228H,13-14,21-32,37-44,49-68,70-80,169-173H2,1-12H3,(H2,174,229)(H,181,186)(H,185,237)(H,187,263)(H,188,245)(H,189,243)(H,190,249)(H,191,253)(H,192,257)(H,193,248)(H,194,258)(H,195,254)(H,196,261)(H,197,235)(H,198,240)(H,199,238)(H,200,255)(H,201,239)(H,202,262)(H,203,236)(H,204,241)(H,205,247)(H,206,251)(H,207,244)(H,208,242)(H,209,250)(H,210,256)(H,211,265)(H,212,264)(H,213,230)(H,214,259)(H,215,266)(H,216,246)(H,217,252)(H,218,260)(H,231,232)(H,233,234)(H,268,269)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t83-,84-,85-,86+,87+,88+,89+,95-,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-,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 1.80n/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))		BDBM50115699
PNG
(CHEMBL3609032)
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](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCC(O)=O)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/C168H269N51O50S7/c1-13-83(5)126-159(262)202-110(68-125(233)234)149(252)217-131(89(11)227)163(266)215-127(84(6)14-2)164(267)219-61-32-44-121(219)158(261)196-98(40-23-27-56-171)138(241)204-112(72-221)150(253)191-101(43-31-60-184-168(179)180)139(242)208-119-79-274-273-77-117-155(258)194-103(50-52-124(231)232)140(243)189-99(41-24-28-57-172)143(246)216-130(88(10)226)162(265)211-115(134(237)185-70-123(230)213-128(86(8)224)161(264)212-120(165(268)269)80-276-275-78-118(156(259)214-126)210-153(256)111(71-220)203-133(236)95(173)37-29-58-182-166(175)176)75-271-272-76-116(207-141(244)102(49-51-122(174)229)193-145(248)106(64-90-33-17-15-18-34-90)197-132(235)85(7)187-160(263)129(87(9)225)218-157(119)260)154(257)192-97(39-22-26-55-170)136(239)201-109(67-93-69-181-81-186-93)148(251)206-113(73-222)151(254)195-104(53-62-270-12)142(245)188-96(38-21-25-54-169)135(238)199-108(66-92-45-47-94(228)48-46-92)146(249)190-100(42-30-59-183-167(177)178)137(240)198-105(63-82(3)4)144(247)205-114(74-223)152(255)200-107(147(250)209-117)65-91-35-19-16-20-36-91/h15-20,33-36,45-48,69,81-89,95-121,126-131,220-228H,13-14,21-32,37-44,49-68,70-80,169-173H2,1-12H3,(H2,174,229)(H,181,186)(H,185,237)(H,187,263)(H,188,245)(H,189,243)(H,190,249)(H,191,253)(H,192,257)(H,193,248)(H,194,258)(H,195,254)(H,196,261)(H,197,235)(H,198,240)(H,199,238)(H,200,255)(H,201,239)(H,202,262)(H,203,236)(H,204,241)(H,205,247)(H,206,251)(H,207,244)(H,208,242)(H,209,250)(H,210,256)(H,211,265)(H,212,264)(H,213,230)(H,214,259)(H,215,266)(H,216,246)(H,217,252)(H,218,260)(H,231,232)(H,233,234)(H,268,269)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t83-,84-,85-,86+,87+,88+,89+,95-,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-,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 143n/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