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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](Cc3ccc(O)cc3)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=CNPAHNLJPBKWCH-NQIWTSOKSA-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 = 50077801   
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))		BDBM50077801
PNG
(CHEMBL3416935)
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](Cc3ccc(O)cc3)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/C180H271N53O46S6/c1-12-94(10)143-177(279)233-65-33-48-134(233)172(274)219-125(78-140(245)246)161(263)216-122(75-135(186)238)158(260)217-124(77-139(243)244)160(262)205-110(43-24-28-60-184)152(254)223-130-86-283-281-84-128(165(267)208-108(41-22-26-58-182)149(251)213-119(71-99-51-55-103(237)56-52-99)163(265)229-141(92(6)7)173(275)210-114(145(188)247)68-96-34-15-13-16-35-96)225-156(258)120(72-100-79-199-106-39-20-19-38-104(100)106)215-150(252)107(40-21-25-57-181)204-157(259)121(73-101-80-195-89-201-101)220-175(277)144(95(11)235)231-153(255)112(45-30-62-197-179(191)192)207-164(266)126(82-234)221-168(270)131-87-284-285-88-132(170(272)230-143)224-151(253)109(42-23-27-59-183)203-148(250)111(44-29-61-196-178(189)190)206-155(257)118(70-98-49-53-102(236)54-50-98)214-154(256)117(69-97-36-17-14-18-37-97)202-137(240)81-200-147(249)115(66-90(2)3)211-167(269)127(222-146(248)105(185)74-138(241)242)83-280-282-85-129(226-169(130)271)166(268)209-113(46-31-63-198-180(193)194)176(278)232-64-32-47-133(232)171(273)218-123(76-136(187)239)159(261)212-116(67-91(4)5)162(264)228-142(93(8)9)174(276)227-131/h13-20,34-39,49-56,79-80,89-95,105,107-134,141-144,199,234-237H,12,21-33,40-48,57-78,81-88,181-185H2,1-11H3,(H2,186,238)(H2,187,239)(H2,188,247)(H,195,201)(H,200,249)(H,202,240)(H,203,250)(H,204,259)(H,205,262)(H,206,257)(H,207,266)(H,208,267)(H,209,268)(H,210,275)(H,211,269)(H,212,261)(H,213,251)(H,214,256)(H,215,252)(H,216,263)(H,217,260)(H,218,273)(H,219,274)(H,220,277)(H,221,270)(H,222,248)(H,223,254)(H,224,253)(H,225,258)(H,226,271)(H,227,276)(H,228,264)(H,229,265)(H,230,272)(H,231,255)(H,241,242)(H,243,244)(H,245,246)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t94-,95+,105-,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-,132-,133-,134-,141-,142-,143-,144-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a>1.00E+4n/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))		BDBM50077801
PNG
(CHEMBL3416935)
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](Cc3ccc(O)cc3)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/C180H271N53O46S6/c1-12-94(10)143-177(279)233-65-33-48-134(233)172(274)219-125(78-140(245)246)161(263)216-122(75-135(186)238)158(260)217-124(77-139(243)244)160(262)205-110(43-24-28-60-184)152(254)223-130-86-283-281-84-128(165(267)208-108(41-22-26-58-182)149(251)213-119(71-99-51-55-103(237)56-52-99)163(265)229-141(92(6)7)173(275)210-114(145(188)247)68-96-34-15-13-16-35-96)225-156(258)120(72-100-79-199-106-39-20-19-38-104(100)106)215-150(252)107(40-21-25-57-181)204-157(259)121(73-101-80-195-89-201-101)220-175(277)144(95(11)235)231-153(255)112(45-30-62-197-179(191)192)207-164(266)126(82-234)221-168(270)131-87-284-285-88-132(170(272)230-143)224-151(253)109(42-23-27-59-183)203-148(250)111(44-29-61-196-178(189)190)206-155(257)118(70-98-49-53-102(236)54-50-98)214-154(256)117(69-97-36-17-14-18-37-97)202-137(240)81-200-147(249)115(66-90(2)3)211-167(269)127(222-146(248)105(185)74-138(241)242)83-280-282-85-129(226-169(130)271)166(268)209-113(46-31-63-198-180(193)194)176(278)232-64-32-47-133(232)171(273)218-123(76-136(187)239)159(261)212-116(67-91(4)5)162(264)228-142(93(8)9)174(276)227-131/h13-20,34-39,49-56,79-80,89-95,105,107-134,141-144,199,234-237H,12,21-33,40-48,57-78,81-88,181-185H2,1-11H3,(H2,186,238)(H2,187,239)(H2,188,247)(H,195,201)(H,200,249)(H,202,240)(H,203,250)(H,204,259)(H,205,262)(H,206,257)(H,207,266)(H,208,267)(H,209,268)(H,210,275)(H,211,269)(H,212,261)(H,213,251)(H,214,256)(H,215,252)(H,216,263)(H,217,260)(H,218,273)(H,219,274)(H,220,277)(H,221,270)(H,222,248)(H,223,254)(H,224,253)(H,225,258)(H,226,271)(H,227,276)(H,228,264)(H,229,265)(H,230,272)(H,231,255)(H,241,242)(H,243,244)(H,245,246)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t94-,95+,105-,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-,132-,133-,134-,141-,142-,143-,144-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 63n/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))		BDBM50077801
PNG
(CHEMBL3416935)
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](Cc3ccc(O)cc3)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/C180H271N53O46S6/c1-12-94(10)143-177(279)233-65-33-48-134(233)172(274)219-125(78-140(245)246)161(263)216-122(75-135(186)238)158(260)217-124(77-139(243)244)160(262)205-110(43-24-28-60-184)152(254)223-130-86-283-281-84-128(165(267)208-108(41-22-26-58-182)149(251)213-119(71-99-51-55-103(237)56-52-99)163(265)229-141(92(6)7)173(275)210-114(145(188)247)68-96-34-15-13-16-35-96)225-156(258)120(72-100-79-199-106-39-20-19-38-104(100)106)215-150(252)107(40-21-25-57-181)204-157(259)121(73-101-80-195-89-201-101)220-175(277)144(95(11)235)231-153(255)112(45-30-62-197-179(191)192)207-164(266)126(82-234)221-168(270)131-87-284-285-88-132(170(272)230-143)224-151(253)109(42-23-27-59-183)203-148(250)111(44-29-61-196-178(189)190)206-155(257)118(70-98-49-53-102(236)54-50-98)214-154(256)117(69-97-36-17-14-18-37-97)202-137(240)81-200-147(249)115(66-90(2)3)211-167(269)127(222-146(248)105(185)74-138(241)242)83-280-282-85-129(226-169(130)271)166(268)209-113(46-31-63-198-180(193)194)176(278)232-64-32-47-133(232)171(273)218-123(76-136(187)239)159(261)212-116(67-91(4)5)162(264)228-142(93(8)9)174(276)227-131/h13-20,34-39,49-56,79-80,89-95,105,107-134,141-144,199,234-237H,12,21-33,40-48,57-78,81-88,181-185H2,1-11H3,(H2,186,238)(H2,187,239)(H2,188,247)(H,195,201)(H,200,249)(H,202,240)(H,203,250)(H,204,259)(H,205,262)(H,206,257)(H,207,266)(H,208,267)(H,209,268)(H,210,275)(H,211,269)(H,212,261)(H,213,251)(H,214,256)(H,215,252)(H,216,263)(H,217,260)(H,218,273)(H,219,274)(H,220,277)(H,221,270)(H,222,248)(H,223,254)(H,224,253)(H,225,258)(H,226,271)(H,227,276)(H,228,264)(H,229,265)(H,230,272)(H,231,255)(H,241,242)(H,243,244)(H,245,246)(H4,189,190,196)(H4,191,192,197)(H4,193,194,198)/t94-,95+,105-,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-,132-,133-,134-,141-,142-,143-,144-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.40E+3n/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