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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](Cc4c[nH]c5ccccc45)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](Cc2cnc[nH]2)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=ISXFEVUJMHDJDV-RXVBLHJWSA-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 = 50164369   
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))		BDBM50164369
PNG
(CHEMBL3799998)
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](Cc4c[nH]c5ccccc45)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](Cc2cnc[nH]2)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/C183H275N53O44S7/c1-13-97(10)146-180(280)236-67-36-53-138(236)175(275)222-129(80-143(246)247)164(264)219-127(78-139(189)240)162(262)220-128(79-142(244)245)163(263)209-114(48-27-31-62-187)155(255)226-134-89-285-283-87-132(168(268)211-112(46-25-29-60-185)152(252)217-123(73-101-54-56-105(239)57-55-101)166(266)232-144(95(6)7)176(276)214-119(148(190)248)71-99-37-16-14-17-38-99)228-160(260)124(74-102-81-201-109-43-22-20-41-106(102)109)218-153(253)111(45-24-28-59-184)208-161(261)126(76-104-83-197-92-204-104)223-178(278)147(98(11)238)234-157(257)116(50-33-64-199-182(193)194)210-167(267)130(85-237)224-171(271)135-90-286-287-91-136(173(273)233-146)227-154(254)113(47-26-30-61-186)206-151(251)115(49-32-63-198-181(191)192)207-156(256)117(58-68-281-12)212-158(258)122(72-100-39-18-15-19-40-100)205-140(241)84-203-150(250)120(69-93(2)3)215-170(270)131(225-149(249)108(188)77-141(242)243)86-282-284-88-133(229-172(134)272)169(269)213-118(51-34-65-200-183(195)196)179(279)235-66-35-52-137(235)174(274)221-125(75-103-82-202-110-44-23-21-42-107(103)110)159(259)216-121(70-94(4)5)165(265)231-145(96(8)9)177(277)230-135/h14-23,37-44,54-57,81-83,92-98,108,111-138,144-147,201-202,237-239H,13,24-36,45-53,58-80,84-91,184-188H2,1-12H3,(H2,189,240)(H2,190,248)(H,197,204)(H,203,250)(H,205,241)(H,206,251)(H,207,256)(H,208,261)(H,209,263)(H,210,267)(H,211,268)(H,212,258)(H,213,269)(H,214,276)(H,215,270)(H,216,259)(H,217,252)(H,218,253)(H,219,264)(H,220,262)(H,221,274)(H,222,275)(H,223,278)(H,224,271)(H,225,249)(H,226,255)(H,227,254)(H,228,260)(H,229,272)(H,230,277)(H,231,265)(H,232,266)(H,233,273)(H,234,257)(H,242,243)(H,244,245)(H,246,247)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t97-,98+,108-,111-,112-,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-,144-,145-,146-,147-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 700n/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))		BDBM50164369
PNG
(CHEMBL3799998)
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](Cc4c[nH]c5ccccc45)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](Cc2cnc[nH]2)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/C183H275N53O44S7/c1-13-97(10)146-180(280)236-67-36-53-138(236)175(275)222-129(80-143(246)247)164(264)219-127(78-139(189)240)162(262)220-128(79-142(244)245)163(263)209-114(48-27-31-62-187)155(255)226-134-89-285-283-87-132(168(268)211-112(46-25-29-60-185)152(252)217-123(73-101-54-56-105(239)57-55-101)166(266)232-144(95(6)7)176(276)214-119(148(190)248)71-99-37-16-14-17-38-99)228-160(260)124(74-102-81-201-109-43-22-20-41-106(102)109)218-153(253)111(45-24-28-59-184)208-161(261)126(76-104-83-197-92-204-104)223-178(278)147(98(11)238)234-157(257)116(50-33-64-199-182(193)194)210-167(267)130(85-237)224-171(271)135-90-286-287-91-136(173(273)233-146)227-154(254)113(47-26-30-61-186)206-151(251)115(49-32-63-198-181(191)192)207-156(256)117(58-68-281-12)212-158(258)122(72-100-39-18-15-19-40-100)205-140(241)84-203-150(250)120(69-93(2)3)215-170(270)131(225-149(249)108(188)77-141(242)243)86-282-284-88-133(229-172(134)272)169(269)213-118(51-34-65-200-183(195)196)179(279)235-66-35-52-137(235)174(274)221-125(75-103-82-202-110-44-23-21-42-107(103)110)159(259)216-121(70-94(4)5)165(265)231-145(96(8)9)177(277)230-135/h14-23,37-44,54-57,81-83,92-98,108,111-138,144-147,201-202,237-239H,13,24-36,45-53,58-80,84-91,184-188H2,1-12H3,(H2,189,240)(H2,190,248)(H,197,204)(H,203,250)(H,205,241)(H,206,251)(H,207,256)(H,208,261)(H,209,263)(H,210,267)(H,211,268)(H,212,258)(H,213,269)(H,214,276)(H,215,270)(H,216,259)(H,217,252)(H,218,253)(H,219,264)(H,220,262)(H,221,274)(H,222,275)(H,223,278)(H,224,271)(H,225,249)(H,226,255)(H,227,254)(H,228,260)(H,229,272)(H,230,277)(H,231,265)(H,232,266)(H,233,273)(H,234,257)(H,242,243)(H,244,245)(H,246,247)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t97-,98+,108-,111-,112-,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-,144-,145-,146-,147-/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))		BDBM50164369
PNG
(CHEMBL3799998)
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](Cc4c[nH]c5ccccc45)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](Cc2cnc[nH]2)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/C183H275N53O44S7/c1-13-97(10)146-180(280)236-67-36-53-138(236)175(275)222-129(80-143(246)247)164(264)219-127(78-139(189)240)162(262)220-128(79-142(244)245)163(263)209-114(48-27-31-62-187)155(255)226-134-89-285-283-87-132(168(268)211-112(46-25-29-60-185)152(252)217-123(73-101-54-56-105(239)57-55-101)166(266)232-144(95(6)7)176(276)214-119(148(190)248)71-99-37-16-14-17-38-99)228-160(260)124(74-102-81-201-109-43-22-20-41-106(102)109)218-153(253)111(45-24-28-59-184)208-161(261)126(76-104-83-197-92-204-104)223-178(278)147(98(11)238)234-157(257)116(50-33-64-199-182(193)194)210-167(267)130(85-237)224-171(271)135-90-286-287-91-136(173(273)233-146)227-154(254)113(47-26-30-61-186)206-151(251)115(49-32-63-198-181(191)192)207-156(256)117(58-68-281-12)212-158(258)122(72-100-39-18-15-19-40-100)205-140(241)84-203-150(250)120(69-93(2)3)215-170(270)131(225-149(249)108(188)77-141(242)243)86-282-284-88-133(229-172(134)272)169(269)213-118(51-34-65-200-183(195)196)179(279)235-66-35-52-137(235)174(274)221-125(75-103-82-202-110-44-23-21-42-107(103)110)159(259)216-121(70-94(4)5)165(265)231-145(96(8)9)177(277)230-135/h14-23,37-44,54-57,81-83,92-98,108,111-138,144-147,201-202,237-239H,13,24-36,45-53,58-80,84-91,184-188H2,1-12H3,(H2,189,240)(H2,190,248)(H,197,204)(H,203,250)(H,205,241)(H,206,251)(H,207,256)(H,208,261)(H,209,263)(H,210,267)(H,211,268)(H,212,258)(H,213,269)(H,214,276)(H,215,270)(H,216,259)(H,217,252)(H,218,253)(H,219,264)(H,220,262)(H,221,274)(H,222,275)(H,223,278)(H,224,271)(H,225,249)(H,226,255)(H,227,254)(H,228,260)(H,229,272)(H,230,277)(H,231,265)(H,232,266)(H,233,273)(H,234,257)(H,242,243)(H,244,245)(H,246,247)(H4,191,192,198)(H4,193,194,199)(H4,195,196,200)/t97-,98+,108-,111-,112-,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-,144-,145-,146-,147-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents
Article
PubMed
n/an/a 70n/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