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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)NCC(=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](Cc2cccc4ccccc24)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=ZDYIMJLPMWNRHT-IXZYVUGMSA-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 = 50164165   
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))		BDBM50164165
PNG
(CHEMBL3798479)
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)NCC(=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](Cc2cccc4ccccc24)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/C185H277N53O43S7/c1-13-99(10)148-182(281)238-70-37-56-140(238)177(276)223-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-129(81-141(191)242)164(263)222-131(83-145(247)248)166(265)211-116(51-27-31-65-189)157(256)228-136-91-286-284-89-134(170(269)213-114(49-25-29-63-187)154(253)219-125(76-103-57-59-108(241)60-58-103)168(267)234-146(97(6)7)178(277)216-121(150(193)249)74-101-38-16-14-17-39-101)230-162(261)127(78-106-84-204-112-47-23-22-46-110(106)112)220-155(254)113(48-24-28-62-186)210-163(262)128(79-107-85-200-94-206-107)225-180(279)149(100(11)240)236-159(258)118(53-34-67-202-184(196)197)212-169(268)132(87-239)226-173(272)137-92-287-288-93-138(175(274)235-148)229-156(255)115(50-26-30-64-188)208-153(252)117(52-33-66-201-183(194)195)209-158(257)119(61-71-282-12)214-160(259)124(75-102-40-18-15-19-41-102)207-143(244)86-205-152(251)122(72-95(2)3)217-172(271)133(227-151(250)111(190)80-144(245)246)88-283-285-90-135(231-174(136)273)171(270)215-120(54-35-68-203-185(198)199)181(280)237-69-36-55-139(237)176(275)224-130(82-142(192)243)165(264)218-123(73-96(4)5)167(266)233-147(98(8)9)179(278)232-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,204,239-241H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,242)(H2,192,243)(H2,193,249)(H,200,206)(H,205,251)(H,207,244)(H,208,252)(H,209,257)(H,210,262)(H,211,265)(H,212,268)(H,213,269)(H,214,259)(H,215,270)(H,216,277)(H,217,271)(H,218,264)(H,219,253)(H,220,254)(H,221,260)(H,222,263)(H,223,276)(H,224,275)(H,225,279)(H,226,272)(H,227,250)(H,228,256)(H,229,255)(H,230,261)(H,231,273)(H,232,278)(H,233,266)(H,234,267)(H,235,274)(H,236,258)(H,245,246)(H,247,248)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/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-,146-,147-,148-,149-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
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))		BDBM50164165
PNG
(CHEMBL3798479)
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)NCC(=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](Cc2cccc4ccccc24)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/C185H277N53O43S7/c1-13-99(10)148-182(281)238-70-37-56-140(238)177(276)223-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-129(81-141(191)242)164(263)222-131(83-145(247)248)166(265)211-116(51-27-31-65-189)157(256)228-136-91-286-284-89-134(170(269)213-114(49-25-29-63-187)154(253)219-125(76-103-57-59-108(241)60-58-103)168(267)234-146(97(6)7)178(277)216-121(150(193)249)74-101-38-16-14-17-39-101)230-162(261)127(78-106-84-204-112-47-23-22-46-110(106)112)220-155(254)113(48-24-28-62-186)210-163(262)128(79-107-85-200-94-206-107)225-180(279)149(100(11)240)236-159(258)118(53-34-67-202-184(196)197)212-169(268)132(87-239)226-173(272)137-92-287-288-93-138(175(274)235-148)229-156(255)115(50-26-30-64-188)208-153(252)117(52-33-66-201-183(194)195)209-158(257)119(61-71-282-12)214-160(259)124(75-102-40-18-15-19-41-102)207-143(244)86-205-152(251)122(72-95(2)3)217-172(271)133(227-151(250)111(190)80-144(245)246)88-283-285-90-135(231-174(136)273)171(270)215-120(54-35-68-203-185(198)199)181(280)237-69-36-55-139(237)176(275)224-130(82-142(192)243)165(264)218-123(73-96(4)5)167(266)233-147(98(8)9)179(278)232-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,204,239-241H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,242)(H2,192,243)(H2,193,249)(H,200,206)(H,205,251)(H,207,244)(H,208,252)(H,209,257)(H,210,262)(H,211,265)(H,212,268)(H,213,269)(H,214,259)(H,215,270)(H,216,277)(H,217,271)(H,218,264)(H,219,253)(H,220,254)(H,221,260)(H,222,263)(H,223,276)(H,224,275)(H,225,279)(H,226,272)(H,227,250)(H,228,256)(H,229,255)(H,230,261)(H,231,273)(H,232,278)(H,233,266)(H,234,267)(H,235,274)(H,236,258)(H,245,246)(H,247,248)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/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-,146-,147-,148-,149-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents
Article
PubMed
n/an/a>5.00E+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))		BDBM50164165
PNG
(CHEMBL3798479)
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)NCC(=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](Cc2cccc4ccccc24)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/C185H277N53O43S7/c1-13-99(10)148-182(281)238-70-37-56-140(238)177(276)223-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-129(81-141(191)242)164(263)222-131(83-145(247)248)166(265)211-116(51-27-31-65-189)157(256)228-136-91-286-284-89-134(170(269)213-114(49-25-29-63-187)154(253)219-125(76-103-57-59-108(241)60-58-103)168(267)234-146(97(6)7)178(277)216-121(150(193)249)74-101-38-16-14-17-39-101)230-162(261)127(78-106-84-204-112-47-23-22-46-110(106)112)220-155(254)113(48-24-28-62-186)210-163(262)128(79-107-85-200-94-206-107)225-180(279)149(100(11)240)236-159(258)118(53-34-67-202-184(196)197)212-169(268)132(87-239)226-173(272)137-92-287-288-93-138(175(274)235-148)229-156(255)115(50-26-30-64-188)208-153(252)117(52-33-66-201-183(194)195)209-158(257)119(61-71-282-12)214-160(259)124(75-102-40-18-15-19-41-102)207-143(244)86-205-152(251)122(72-95(2)3)217-172(271)133(227-151(250)111(190)80-144(245)246)88-283-285-90-135(231-174(136)273)171(270)215-120(54-35-68-203-185(198)199)181(280)237-69-36-55-139(237)176(275)224-130(82-142(192)243)165(264)218-123(73-96(4)5)167(266)233-147(98(8)9)179(278)232-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,204,239-241H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,242)(H2,192,243)(H2,193,249)(H,200,206)(H,205,251)(H,207,244)(H,208,252)(H,209,257)(H,210,262)(H,211,265)(H,212,268)(H,213,269)(H,214,259)(H,215,270)(H,216,277)(H,217,271)(H,218,264)(H,219,253)(H,220,254)(H,221,260)(H,222,263)(H,223,276)(H,224,275)(H,225,279)(H,226,272)(H,227,250)(H,228,256)(H,229,255)(H,230,261)(H,231,273)(H,232,278)(H,233,266)(H,234,267)(H,235,274)(H,236,258)(H,245,246)(H,247,248)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/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-,146-,147-,148-,149-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents
Article
PubMed
n/an/a 100n/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