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BDBM50077805 CHEMBL3416931

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](CCCC)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](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=GRYVZXPJYFDBIS-PHGCRLBGSA-N

Data: 3 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 3 hits for monomerid = 50077805   
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 5 subunit alpha


(Homo sapiens (Human))		BDBM50077805
PNG
(CHEMBL3416931)
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](CCCC)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](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/C177H273N53O45S6/c1-13-15-42-104-145(246)201-109(48-32-61-193-175(186)187)146(247)200-107(46-26-30-59-180)149(250)221-129-87-281-280-86-128-165(266)218-123(81-231)161(262)205-110(49-33-62-194-176(188)189)151(252)228-141(94(12)232)172(273)217-118(72-99-79-192-88-198-99)154(255)203-105(44-24-28-57-178)148(249)212-117(71-98-78-196-103-43-23-22-41-101(98)103)153(254)222-125(162(263)206-106(45-25-29-58-179)147(248)211-116(70-97-53-55-100(233)56-54-97)160(261)226-138(91(7)8)170(271)208-112(142(185)243)68-95-37-18-16-19-38-95)83-277-279-85-127(220-150(251)108(47-27-31-60-181)204-157(258)121(76-136(239)240)214-155(256)119(74-132(183)234)213-158(259)122(77-137(241)242)216-169(270)131-52-36-65-230(131)174(275)140(93(11)14-2)227-167(129)268)166(267)223-126(84-278-276-82-124(219-143(244)102(182)73-135(237)238)164(265)209-113(66-89(3)4)144(245)197-80-134(236)199-115(152(253)202-104)69-96-39-20-17-21-40-96)163(264)207-111(50-34-63-195-177(190)191)173(274)229-64-35-51-130(229)168(269)215-120(75-133(184)235)156(257)210-114(67-90(5)6)159(260)225-139(92(9)10)171(272)224-128/h16-23,37-41,43,53-56,78-79,88-94,102,104-131,138-141,196,231-233H,13-15,24-36,42,44-52,57-77,80-87,178-182H2,1-12H3,(H2,183,234)(H2,184,235)(H2,185,243)(H,192,198)(H,197,245)(H,199,236)(H,200,247)(H,201,246)(H,202,253)(H,203,255)(H,204,258)(H,205,262)(H,206,263)(H,207,264)(H,208,271)(H,209,265)(H,210,257)(H,211,248)(H,212,249)(H,213,259)(H,214,256)(H,215,269)(H,216,270)(H,217,273)(H,218,266)(H,219,244)(H,220,251)(H,221,250)(H,222,254)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,252)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t93-,94+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,138-,139-,140-,141-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay

J Med Chem 58: 2299-314 (2015)


Article DOI: 10.1021/jm501765v
BindingDB Entry DOI: 10.7270/Q2F47QVK
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50077805
PNG
(CHEMBL3416931)
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](CCCC)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](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/C177H273N53O45S6/c1-13-15-42-104-145(246)201-109(48-32-61-193-175(186)187)146(247)200-107(46-26-30-59-180)149(250)221-129-87-281-280-86-128-165(266)218-123(81-231)161(262)205-110(49-33-62-194-176(188)189)151(252)228-141(94(12)232)172(273)217-118(72-99-79-192-88-198-99)154(255)203-105(44-24-28-57-178)148(249)212-117(71-98-78-196-103-43-23-22-41-101(98)103)153(254)222-125(162(263)206-106(45-25-29-58-179)147(248)211-116(70-97-53-55-100(233)56-54-97)160(261)226-138(91(7)8)170(271)208-112(142(185)243)68-95-37-18-16-19-38-95)83-277-279-85-127(220-150(251)108(47-27-31-60-181)204-157(258)121(76-136(239)240)214-155(256)119(74-132(183)234)213-158(259)122(77-137(241)242)216-169(270)131-52-36-65-230(131)174(275)140(93(11)14-2)227-167(129)268)166(267)223-126(84-278-276-82-124(219-143(244)102(182)73-135(237)238)164(265)209-113(66-89(3)4)144(245)197-80-134(236)199-115(152(253)202-104)69-96-39-20-17-21-40-96)163(264)207-111(50-34-63-195-177(190)191)173(274)229-64-35-51-130(229)168(269)215-120(75-133(184)235)156(257)210-114(67-90(5)6)159(260)225-139(92(9)10)171(272)224-128/h16-23,37-41,43,53-56,78-79,88-94,102,104-131,138-141,196,231-233H,13-15,24-36,42,44-52,57-77,80-87,178-182H2,1-12H3,(H2,183,234)(H2,184,235)(H2,185,243)(H,192,198)(H,197,245)(H,199,236)(H,200,247)(H,201,246)(H,202,253)(H,203,255)(H,204,258)(H,205,262)(H,206,263)(H,207,264)(H,208,271)(H,209,265)(H,210,257)(H,211,248)(H,212,249)(H,213,259)(H,214,256)(H,215,269)(H,216,270)(H,217,273)(H,218,266)(H,219,244)(H,220,251)(H,221,250)(H,222,254)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,252)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t93-,94+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,138-,139-,140-,141-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clamp assay

J Med Chem 58: 2299-314 (2015)


Article DOI: 10.1021/jm501765v
BindingDB Entry DOI: 10.7270/Q2F47QVK
More data for this
Ligand-Target Pair
Sodium channel protein type 4 subunit alpha


(Homo sapiens (Human))		BDBM50077805
PNG
(CHEMBL3416931)
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](CCCC)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](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/C177H273N53O45S6/c1-13-15-42-104-145(246)201-109(48-32-61-193-175(186)187)146(247)200-107(46-26-30-59-180)149(250)221-129-87-281-280-86-128-165(266)218-123(81-231)161(262)205-110(49-33-62-194-176(188)189)151(252)228-141(94(12)232)172(273)217-118(72-99-79-192-88-198-99)154(255)203-105(44-24-28-57-178)148(249)212-117(71-98-78-196-103-43-23-22-41-101(98)103)153(254)222-125(162(263)206-106(45-25-29-58-179)147(248)211-116(70-97-53-55-100(233)56-54-97)160(261)226-138(91(7)8)170(271)208-112(142(185)243)68-95-37-18-16-19-38-95)83-277-279-85-127(220-150(251)108(47-27-31-60-181)204-157(258)121(76-136(239)240)214-155(256)119(74-132(183)234)213-158(259)122(77-137(241)242)216-169(270)131-52-36-65-230(131)174(275)140(93(11)14-2)227-167(129)268)166(267)223-126(84-278-276-82-124(219-143(244)102(182)73-135(237)238)164(265)209-113(66-89(3)4)144(245)197-80-134(236)199-115(152(253)202-104)69-96-39-20-17-21-40-96)163(264)207-111(50-34-63-195-177(190)191)173(274)229-64-35-51-130(229)168(269)215-120(75-133(184)235)156(257)210-114(67-90(5)6)159(260)225-139(92(9)10)171(272)224-128/h16-23,37-41,43,53-56,78-79,88-94,102,104-131,138-141,196,231-233H,13-15,24-36,42,44-52,57-77,80-87,178-182H2,1-12H3,(H2,183,234)(H2,184,235)(H2,185,243)(H,192,198)(H,197,245)(H,199,236)(H,200,247)(H,201,246)(H,202,253)(H,203,255)(H,204,258)(H,205,262)(H,206,263)(H,207,264)(H,208,271)(H,209,265)(H,210,257)(H,211,248)(H,212,249)(H,213,259)(H,214,256)(H,215,269)(H,216,270)(H,217,273)(H,218,266)(H,219,244)(H,220,251)(H,221,250)(H,222,254)(H,223,267)(H,224,272)(H,225,260)(H,226,261)(H,227,268)(H,228,252)(H,237,238)(H,239,240)(H,241,242)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t93-,94+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,138-,139-,140-,141-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clamp assay

J Med Chem 58: 2299-314 (2015)


Article DOI: 10.1021/jm501765v
BindingDB Entry DOI: 10.7270/Q2F47QVK
More data for this
Ligand-Target Pair