BindingDB logo
myBDB logout

null

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](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](Cc2c[nH]c4ccccc24)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=VYGMELUEYAGXCD-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 = 50164317   
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))		BDBM50164317
PNG
(CHEMBL3797735)
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](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](Cc2c[nH]c4ccccc24)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/C183H276N54O43S7/c1-13-97(10)146-180(280)237-67-36-53-138(237)175(275)222-125(75-103-82-203-110-44-23-21-42-107(103)110)159(259)220-127(78-139(189)241)162(262)221-129(80-143(246)247)164(264)210-114(48-27-31-62-187)155(255)227-134-89-285-283-87-132(168(268)212-112(46-25-29-60-185)152(252)218-123(73-101-54-56-105(240)57-55-101)166(266)233-144(95(6)7)176(276)215-119(148(191)248)71-99-37-16-14-17-38-99)229-160(260)124(74-102-81-202-109-43-22-20-41-106(102)109)219-153(253)111(45-24-28-59-184)209-161(261)126(76-104-83-198-92-205-104)224-178(278)147(98(11)239)235-157(257)116(50-33-64-200-182(194)195)211-167(267)130(85-238)225-171(271)135-90-286-287-91-136(173(273)234-146)228-154(254)113(47-26-30-61-186)207-151(251)115(49-32-63-199-181(192)193)208-156(256)117(58-68-281-12)213-158(258)122(72-100-39-18-15-19-40-100)206-141(243)84-204-150(250)120(69-93(2)3)216-170(270)131(226-149(249)108(188)77-142(244)245)86-282-284-88-133(230-172(134)272)169(269)214-118(51-34-65-201-183(196)197)179(279)236-66-35-52-137(236)174(274)223-128(79-140(190)242)163(263)217-121(70-94(4)5)165(265)232-145(96(8)9)177(277)231-135/h14-23,37-44,54-57,81-83,92-98,108,111-138,144-147,202-203,238-240H,13,24-36,45-53,58-80,84-91,184-188H2,1-12H3,(H2,189,241)(H2,190,242)(H2,191,248)(H,198,205)(H,204,250)(H,206,243)(H,207,251)(H,208,256)(H,209,261)(H,210,264)(H,211,267)(H,212,268)(H,213,258)(H,214,269)(H,215,276)(H,216,270)(H,217,263)(H,218,252)(H,219,253)(H,220,259)(H,221,262)(H,222,275)(H,223,274)(H,224,278)(H,225,271)(H,226,249)(H,227,255)(H,228,254)(H,229,260)(H,230,272)(H,231,277)(H,232,265)(H,233,266)(H,234,273)(H,235,257)(H,244,245)(H,246,247)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/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

Similars
Article
PubMed
n/an/a 400n/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))		BDBM50164317
PNG
(CHEMBL3797735)
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](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](Cc2c[nH]c4ccccc24)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/C183H276N54O43S7/c1-13-97(10)146-180(280)237-67-36-53-138(237)175(275)222-125(75-103-82-203-110-44-23-21-42-107(103)110)159(259)220-127(78-139(189)241)162(262)221-129(80-143(246)247)164(264)210-114(48-27-31-62-187)155(255)227-134-89-285-283-87-132(168(268)212-112(46-25-29-60-185)152(252)218-123(73-101-54-56-105(240)57-55-101)166(266)233-144(95(6)7)176(276)215-119(148(191)248)71-99-37-16-14-17-38-99)229-160(260)124(74-102-81-202-109-43-22-20-41-106(102)109)219-153(253)111(45-24-28-59-184)209-161(261)126(76-104-83-198-92-205-104)224-178(278)147(98(11)239)235-157(257)116(50-33-64-200-182(194)195)211-167(267)130(85-238)225-171(271)135-90-286-287-91-136(173(273)234-146)228-154(254)113(47-26-30-61-186)207-151(251)115(49-32-63-199-181(192)193)208-156(256)117(58-68-281-12)213-158(258)122(72-100-39-18-15-19-40-100)206-141(243)84-204-150(250)120(69-93(2)3)216-170(270)131(226-149(249)108(188)77-142(244)245)86-282-284-88-133(230-172(134)272)169(269)214-118(51-34-65-201-183(196)197)179(279)236-66-35-52-137(236)174(274)223-128(79-140(190)242)163(263)217-121(70-94(4)5)165(265)232-145(96(8)9)177(277)231-135/h14-23,37-44,54-57,81-83,92-98,108,111-138,144-147,202-203,238-240H,13,24-36,45-53,58-80,84-91,184-188H2,1-12H3,(H2,189,241)(H2,190,242)(H2,191,248)(H,198,205)(H,204,250)(H,206,243)(H,207,251)(H,208,256)(H,209,261)(H,210,264)(H,211,267)(H,212,268)(H,213,258)(H,214,269)(H,215,276)(H,216,270)(H,217,263)(H,218,252)(H,219,253)(H,220,259)(H,221,262)(H,222,275)(H,223,274)(H,224,278)(H,225,271)(H,226,249)(H,227,255)(H,228,254)(H,229,260)(H,230,272)(H,231,277)(H,232,265)(H,233,266)(H,234,273)(H,235,257)(H,244,245)(H,246,247)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/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

Similars
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))		BDBM50164317
PNG
(CHEMBL3797735)
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](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](Cc2c[nH]c4ccccc24)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/C183H276N54O43S7/c1-13-97(10)146-180(280)237-67-36-53-138(237)175(275)222-125(75-103-82-203-110-44-23-21-42-107(103)110)159(259)220-127(78-139(189)241)162(262)221-129(80-143(246)247)164(264)210-114(48-27-31-62-187)155(255)227-134-89-285-283-87-132(168(268)212-112(46-25-29-60-185)152(252)218-123(73-101-54-56-105(240)57-55-101)166(266)233-144(95(6)7)176(276)215-119(148(191)248)71-99-37-16-14-17-38-99)229-160(260)124(74-102-81-202-109-43-22-20-41-106(102)109)219-153(253)111(45-24-28-59-184)209-161(261)126(76-104-83-198-92-205-104)224-178(278)147(98(11)239)235-157(257)116(50-33-64-200-182(194)195)211-167(267)130(85-238)225-171(271)135-90-286-287-91-136(173(273)234-146)228-154(254)113(47-26-30-61-186)207-151(251)115(49-32-63-199-181(192)193)208-156(256)117(58-68-281-12)213-158(258)122(72-100-39-18-15-19-40-100)206-141(243)84-204-150(250)120(69-93(2)3)216-170(270)131(226-149(249)108(188)77-142(244)245)86-282-284-88-133(230-172(134)272)169(269)214-118(51-34-65-201-183(196)197)179(279)236-66-35-52-137(236)174(274)223-128(79-140(190)242)163(263)217-121(70-94(4)5)165(265)232-145(96(8)9)177(277)231-135/h14-23,37-44,54-57,81-83,92-98,108,111-138,144-147,202-203,238-240H,13,24-36,45-53,58-80,84-91,184-188H2,1-12H3,(H2,189,241)(H2,190,242)(H2,191,248)(H,198,205)(H,204,250)(H,206,243)(H,207,251)(H,208,256)(H,209,261)(H,210,264)(H,211,267)(H,212,268)(H,213,258)(H,214,269)(H,215,276)(H,216,270)(H,217,263)(H,218,252)(H,219,253)(H,220,259)(H,221,262)(H,222,275)(H,223,274)(H,224,278)(H,225,271)(H,226,249)(H,227,255)(H,228,254)(H,229,260)(H,230,272)(H,231,277)(H,232,265)(H,233,266)(H,234,273)(H,235,257)(H,244,245)(H,246,247)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/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

Similars
Article
PubMed
n/an/a 60n/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