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SMILES: [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=DMXSSTRXUNIILQ-ZXBMPVOFSA-N

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 3 hits for monomerid = 50164289   
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
Sodium channel protein type 4 subunit alpha


(Homo sapiens (Human))		BDBM50164289
PNG
(CHEMBL3800566)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C187H279N53O45S7/c1-13-99(10)149-184(285)240-70-37-56-141(240)179(280)226-132(84-146(250)251)168(269)223-129(81-142(193)244)165(266)224-131(83-145(248)249)167(268)211-116(51-27-31-65-191)157(258)230-137-91-290-288-89-135(172(273)213-114(49-25-29-63-189)154(255)219-125(76-103-57-59-108(243)60-58-103)170(271)236-147(97(6)7)180(281)216-121(151(195)252)74-101-38-16-14-17-39-101)232-163(264)127(78-106-85-206-112-47-23-22-46-110(106)112)221-155(256)113(48-24-28-62-188)210-164(265)128(79-107-86-202-94-207-107)227-182(283)150(100(11)242)238-159(260)118(53-34-67-204-186(198)199)212-171(272)133(87-241)228-175(276)138-92-291-292-93-139(177(278)237-149)231-156(257)115(50-26-30-64-190)208-153(254)117(52-33-66-203-185(196)197)209-158(259)119(61-71-286-12)214-161(262)124(75-102-40-18-15-19-41-102)220-162(263)126(77-105-44-32-43-104-42-20-21-45-109(104)105)222-160(261)122(72-95(2)3)218-174(275)134(229-152(253)111(192)80-144(246)247)88-287-289-90-136(233-176(137)277)173(274)215-120(54-35-68-205-187(200)201)183(284)239-69-36-55-140(239)178(279)225-130(82-143(194)245)166(267)217-123(73-96(4)5)169(270)235-148(98(8)9)181(282)234-138/h14-23,32,38-47,57-60,85-86,94-100,111,113-141,147-150,206,241-243H,13,24-31,33-37,48-56,61-84,87-93,188-192H2,1-12H3,(H2,193,244)(H2,194,245)(H2,195,252)(H,202,207)(H,208,254)(H,209,259)(H,210,265)(H,211,268)(H,212,272)(H,213,273)(H,214,262)(H,215,274)(H,216,281)(H,217,267)(H,218,275)(H,219,255)(H,220,263)(H,221,256)(H,222,261)(H,223,269)(H,224,266)(H,225,279)(H,226,280)(H,227,283)(H,228,276)(H,229,253)(H,230,258)(H,231,257)(H,232,264)(H,233,277)(H,234,282)(H,235,270)(H,236,271)(H,237,278)(H,238,260)(H,246,247)(H,248,249)(H,250,251)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t99-,100+,111-,113-,114-,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-,147-,148-,149-,150-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50164289
PNG
(CHEMBL3800566)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C187H279N53O45S7/c1-13-99(10)149-184(285)240-70-37-56-141(240)179(280)226-132(84-146(250)251)168(269)223-129(81-142(193)244)165(266)224-131(83-145(248)249)167(268)211-116(51-27-31-65-191)157(258)230-137-91-290-288-89-135(172(273)213-114(49-25-29-63-189)154(255)219-125(76-103-57-59-108(243)60-58-103)170(271)236-147(97(6)7)180(281)216-121(151(195)252)74-101-38-16-14-17-39-101)232-163(264)127(78-106-85-206-112-47-23-22-46-110(106)112)221-155(256)113(48-24-28-62-188)210-164(265)128(79-107-86-202-94-207-107)227-182(283)150(100(11)242)238-159(260)118(53-34-67-204-186(198)199)212-171(272)133(87-241)228-175(276)138-92-291-292-93-139(177(278)237-149)231-156(257)115(50-26-30-64-190)208-153(254)117(52-33-66-203-185(196)197)209-158(259)119(61-71-286-12)214-161(262)124(75-102-40-18-15-19-41-102)220-162(263)126(77-105-44-32-43-104-42-20-21-45-109(104)105)222-160(261)122(72-95(2)3)218-174(275)134(229-152(253)111(192)80-144(246)247)88-287-289-90-136(233-176(137)277)173(274)215-120(54-35-68-205-187(200)201)183(284)239-69-36-55-140(239)178(279)225-130(82-143(194)245)166(267)217-123(73-96(4)5)169(270)235-148(98(8)9)181(282)234-138/h14-23,32,38-47,57-60,85-86,94-100,111,113-141,147-150,206,241-243H,13,24-31,33-37,48-56,61-84,87-93,188-192H2,1-12H3,(H2,193,244)(H2,194,245)(H2,195,252)(H,202,207)(H,208,254)(H,209,259)(H,210,265)(H,211,268)(H,212,272)(H,213,273)(H,214,262)(H,215,274)(H,216,281)(H,217,267)(H,218,275)(H,219,255)(H,220,263)(H,221,256)(H,222,261)(H,223,269)(H,224,266)(H,225,279)(H,226,280)(H,227,283)(H,228,276)(H,229,253)(H,230,258)(H,231,257)(H,232,264)(H,233,277)(H,234,282)(H,235,270)(H,236,271)(H,237,278)(H,238,260)(H,246,247)(H,248,249)(H,250,251)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t99-,100+,111-,113-,114-,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-,147-,148-,149-,150-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a>4.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50164289
PNG
(CHEMBL3800566)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]3([H])CSSC[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CSSC[C@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]2([H])CCCN2C(=O)[C@@]([H])(NC3=O)[C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C187H279N53O45S7/c1-13-99(10)149-184(285)240-70-37-56-141(240)179(280)226-132(84-146(250)251)168(269)223-129(81-142(193)244)165(266)224-131(83-145(248)249)167(268)211-116(51-27-31-65-191)157(258)230-137-91-290-288-89-135(172(273)213-114(49-25-29-63-189)154(255)219-125(76-103-57-59-108(243)60-58-103)170(271)236-147(97(6)7)180(281)216-121(151(195)252)74-101-38-16-14-17-39-101)232-163(264)127(78-106-85-206-112-47-23-22-46-110(106)112)221-155(256)113(48-24-28-62-188)210-164(265)128(79-107-86-202-94-207-107)227-182(283)150(100(11)242)238-159(260)118(53-34-67-204-186(198)199)212-171(272)133(87-241)228-175(276)138-92-291-292-93-139(177(278)237-149)231-156(257)115(50-26-30-64-190)208-153(254)117(52-33-66-203-185(196)197)209-158(259)119(61-71-286-12)214-161(262)124(75-102-40-18-15-19-41-102)220-162(263)126(77-105-44-32-43-104-42-20-21-45-109(104)105)222-160(261)122(72-95(2)3)218-174(275)134(229-152(253)111(192)80-144(246)247)88-287-289-90-136(233-176(137)277)173(274)215-120(54-35-68-205-187(200)201)183(284)239-69-36-55-140(239)178(279)225-130(82-143(194)245)166(267)217-123(73-96(4)5)169(270)235-148(98(8)9)181(282)234-138/h14-23,32,38-47,57-60,85-86,94-100,111,113-141,147-150,206,241-243H,13,24-31,33-37,48-56,61-84,87-93,188-192H2,1-12H3,(H2,193,244)(H2,194,245)(H2,195,252)(H,202,207)(H,208,254)(H,209,259)(H,210,265)(H,211,268)(H,212,272)(H,213,273)(H,214,262)(H,215,274)(H,216,281)(H,217,267)(H,218,275)(H,219,255)(H,220,263)(H,221,256)(H,222,261)(H,223,269)(H,224,266)(H,225,279)(H,226,280)(H,227,283)(H,228,276)(H,229,253)(H,230,258)(H,231,257)(H,232,264)(H,233,277)(H,234,282)(H,235,270)(H,236,271)(H,237,278)(H,238,260)(H,246,247)(H,248,249)(H,250,251)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t99-,100+,111-,113-,114-,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-,147-,148-,149-,150-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair