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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Sodium channel protein type 9 subunit alpha' and Ligand = 'BDBM50077464'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50077464
PNG
(CHEMBL3416893)
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](C)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](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=1/C170H267N53O45S7/c1-14-87(10)133-167(268)223-59-32-45-124(223)162(263)209-115(71-130(234)235)151(252)206-112(68-125(176)227)148(249)207-114(70-129(232)233)150(251)197-101(40-23-27-54-174)143(244)213-120-79-273-271-77-118(155(256)199-99(38-21-25-52-172)140(241)204-109(64-91-46-48-94(226)49-47-91)153(254)219-131(85(6)7)163(264)201-106(135(178)236)63-90-33-16-15-17-34-90)215-146(247)110(65-92-72-189-97-36-19-18-35-95(92)97)205-141(242)98(37-20-24-51-171)196-147(248)111(66-93-73-185-82-191-93)210-165(266)134(89(12)225)221-145(246)103(42-29-56-187-169(181)182)198-154(255)116(75-224)211-158(259)121-80-274-275-81-122(160(261)220-133)214-142(243)100(39-22-26-53-173)194-139(240)102(41-28-55-186-168(179)180)195-144(245)104(50-60-269-13)193-136(237)88(11)192-127(229)74-190-138(239)107(61-83(2)3)202-157(258)117(212-137(238)96(175)67-128(230)231)76-270-272-78-119(216-159(120)260)156(257)200-105(43-30-57-188-170(183)184)166(267)222-58-31-44-123(222)161(262)208-113(69-126(177)228)149(250)203-108(62-84(4)5)152(253)218-132(86(8)9)164(265)217-121/h15-19,33-36,46-49,72-73,82-89,96,98-124,131-134,189,224-226H,14,20-32,37-45,50-71,74-81,171-175H2,1-13H3,(H2,176,227)(H2,177,228)(H2,178,236)(H,185,191)(H,190,239)(H,192,229)(H,193,237)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,255)(H,199,256)(H,200,257)(H,201,264)(H,202,258)(H,203,250)(H,204,241)(H,205,242)(H,206,252)(H,207,249)(H,208,262)(H,209,263)(H,210,266)(H,211,259)(H,212,238)(H,213,244)(H,214,243)(H,215,247)(H,216,260)(H,217,265)(H,218,253)(H,219,254)(H,220,261)(H,221,246)(H,230,231)(H,232,233)(H,234,235)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t87-,88-,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,131-,132-,133-,134-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 assessed as reduction in peak inward current at -10 mV by manual whole cell patch clamp electrophysiology method


J Med Chem 58: 2299-314 (2015)


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


(Mus musculus)
BDBM50077464
PNG
(CHEMBL3416893)
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](C)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](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=1/C170H267N53O45S7/c1-14-87(10)133-167(268)223-59-32-45-124(223)162(263)209-115(71-130(234)235)151(252)206-112(68-125(176)227)148(249)207-114(70-129(232)233)150(251)197-101(40-23-27-54-174)143(244)213-120-79-273-271-77-118(155(256)199-99(38-21-25-52-172)140(241)204-109(64-91-46-48-94(226)49-47-91)153(254)219-131(85(6)7)163(264)201-106(135(178)236)63-90-33-16-15-17-34-90)215-146(247)110(65-92-72-189-97-36-19-18-35-95(92)97)205-141(242)98(37-20-24-51-171)196-147(248)111(66-93-73-185-82-191-93)210-165(266)134(89(12)225)221-145(246)103(42-29-56-187-169(181)182)198-154(255)116(75-224)211-158(259)121-80-274-275-81-122(160(261)220-133)214-142(243)100(39-22-26-53-173)194-139(240)102(41-28-55-186-168(179)180)195-144(245)104(50-60-269-13)193-136(237)88(11)192-127(229)74-190-138(239)107(61-83(2)3)202-157(258)117(212-137(238)96(175)67-128(230)231)76-270-272-78-119(216-159(120)260)156(257)200-105(43-30-57-188-170(183)184)166(267)222-58-31-44-123(222)161(262)208-113(69-126(177)228)149(250)203-108(62-84(4)5)152(253)218-132(86(8)9)164(265)217-121/h15-19,33-36,46-49,72-73,82-89,96,98-124,131-134,189,224-226H,14,20-32,37-45,50-71,74-81,171-175H2,1-13H3,(H2,176,227)(H2,177,228)(H2,178,236)(H,185,191)(H,190,239)(H,192,229)(H,193,237)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,255)(H,199,256)(H,200,257)(H,201,264)(H,202,258)(H,203,250)(H,204,241)(H,205,242)(H,206,252)(H,207,249)(H,208,262)(H,209,263)(H,210,266)(H,211,259)(H,212,238)(H,213,244)(H,214,243)(H,215,247)(H,216,260)(H,217,265)(H,218,253)(H,219,254)(H,220,261)(H,221,246)(H,230,231)(H,232,233)(H,234,235)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t87-,88-,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,131-,132-,133-,134-/s2
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaV1.7 in C57BL/6 mouse DRG neurons at -140 mV holding potential by whole-cell patch clamp assay


J Med Chem 58: 2299-314 (2015)


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


(Homo sapiens (Human))
BDBM50077464
PNG
(CHEMBL3416893)
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](C)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](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=1/C170H267N53O45S7/c1-14-87(10)133-167(268)223-59-32-45-124(223)162(263)209-115(71-130(234)235)151(252)206-112(68-125(176)227)148(249)207-114(70-129(232)233)150(251)197-101(40-23-27-54-174)143(244)213-120-79-273-271-77-118(155(256)199-99(38-21-25-52-172)140(241)204-109(64-91-46-48-94(226)49-47-91)153(254)219-131(85(6)7)163(264)201-106(135(178)236)63-90-33-16-15-17-34-90)215-146(247)110(65-92-72-189-97-36-19-18-35-95(92)97)205-141(242)98(37-20-24-51-171)196-147(248)111(66-93-73-185-82-191-93)210-165(266)134(89(12)225)221-145(246)103(42-29-56-187-169(181)182)198-154(255)116(75-224)211-158(259)121-80-274-275-81-122(160(261)220-133)214-142(243)100(39-22-26-53-173)194-139(240)102(41-28-55-186-168(179)180)195-144(245)104(50-60-269-13)193-136(237)88(11)192-127(229)74-190-138(239)107(61-83(2)3)202-157(258)117(212-137(238)96(175)67-128(230)231)76-270-272-78-119(216-159(120)260)156(257)200-105(43-30-57-188-170(183)184)166(267)222-58-31-44-123(222)161(262)208-113(69-126(177)228)149(250)203-108(62-84(4)5)152(253)218-132(86(8)9)164(265)217-121/h15-19,33-36,46-49,72-73,82-89,96,98-124,131-134,189,224-226H,14,20-32,37-45,50-71,74-81,171-175H2,1-13H3,(H2,176,227)(H2,177,228)(H2,178,236)(H,185,191)(H,190,239)(H,192,229)(H,193,237)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,255)(H,199,256)(H,200,257)(H,201,264)(H,202,258)(H,203,250)(H,204,241)(H,205,242)(H,206,252)(H,207,249)(H,208,262)(H,209,263)(H,210,266)(H,211,259)(H,212,238)(H,213,244)(H,214,243)(H,215,247)(H,216,260)(H,217,265)(H,218,253)(H,219,254)(H,220,261)(H,221,246)(H,230,231)(H,232,233)(H,234,235)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t87-,88-,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,131-,132-,133-,134-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 by patchXpress 700A electrophysiology method


J Med Chem 58: 2299-314 (2015)


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


(Homo sapiens (Human))
BDBM50077464
PNG
(CHEMBL3416893)
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](C)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](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=1/C170H267N53O45S7/c1-14-87(10)133-167(268)223-59-32-45-124(223)162(263)209-115(71-130(234)235)151(252)206-112(68-125(176)227)148(249)207-114(70-129(232)233)150(251)197-101(40-23-27-54-174)143(244)213-120-79-273-271-77-118(155(256)199-99(38-21-25-52-172)140(241)204-109(64-91-46-48-94(226)49-47-91)153(254)219-131(85(6)7)163(264)201-106(135(178)236)63-90-33-16-15-17-34-90)215-146(247)110(65-92-72-189-97-36-19-18-35-95(92)97)205-141(242)98(37-20-24-51-171)196-147(248)111(66-93-73-185-82-191-93)210-165(266)134(89(12)225)221-145(246)103(42-29-56-187-169(181)182)198-154(255)116(75-224)211-158(259)121-80-274-275-81-122(160(261)220-133)214-142(243)100(39-22-26-53-173)194-139(240)102(41-28-55-186-168(179)180)195-144(245)104(50-60-269-13)193-136(237)88(11)192-127(229)74-190-138(239)107(61-83(2)3)202-157(258)117(212-137(238)96(175)67-128(230)231)76-270-272-78-119(216-159(120)260)156(257)200-105(43-30-57-188-170(183)184)166(267)222-58-31-44-123(222)161(262)208-113(69-126(177)228)149(250)203-108(62-84(4)5)152(253)218-132(86(8)9)164(265)217-121/h15-19,33-36,46-49,72-73,82-89,96,98-124,131-134,189,224-226H,14,20-32,37-45,50-71,74-81,171-175H2,1-13H3,(H2,176,227)(H2,177,228)(H2,178,236)(H,185,191)(H,190,239)(H,192,229)(H,193,237)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,255)(H,199,256)(H,200,257)(H,201,264)(H,202,258)(H,203,250)(H,204,241)(H,205,242)(H,206,252)(H,207,249)(H,208,262)(H,209,263)(H,210,266)(H,211,259)(H,212,238)(H,213,244)(H,214,243)(H,215,247)(H,216,260)(H,217,265)(H,218,253)(H,219,254)(H,220,261)(H,221,246)(H,230,231)(H,232,233)(H,234,235)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t87-,88-,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,131-,132-,133-,134-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 630n/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
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50077464
PNG
(CHEMBL3416893)
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](C)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](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=1/C170H267N53O45S7/c1-14-87(10)133-167(268)223-59-32-45-124(223)162(263)209-115(71-130(234)235)151(252)206-112(68-125(176)227)148(249)207-114(70-129(232)233)150(251)197-101(40-23-27-54-174)143(244)213-120-79-273-271-77-118(155(256)199-99(38-21-25-52-172)140(241)204-109(64-91-46-48-94(226)49-47-91)153(254)219-131(85(6)7)163(264)201-106(135(178)236)63-90-33-16-15-17-34-90)215-146(247)110(65-92-72-189-97-36-19-18-35-95(92)97)205-141(242)98(37-20-24-51-171)196-147(248)111(66-93-73-185-82-191-93)210-165(266)134(89(12)225)221-145(246)103(42-29-56-187-169(181)182)198-154(255)116(75-224)211-158(259)121-80-274-275-81-122(160(261)220-133)214-142(243)100(39-22-26-53-173)194-139(240)102(41-28-55-186-168(179)180)195-144(245)104(50-60-269-13)193-136(237)88(11)192-127(229)74-190-138(239)107(61-83(2)3)202-157(258)117(212-137(238)96(175)67-128(230)231)76-270-272-78-119(216-159(120)260)156(257)200-105(43-30-57-188-170(183)184)166(267)222-58-31-44-123(222)161(262)208-113(69-126(177)228)149(250)203-108(62-84(4)5)152(253)218-132(86(8)9)164(265)217-121/h15-19,33-36,46-49,72-73,82-89,96,98-124,131-134,189,224-226H,14,20-32,37-45,50-71,74-81,171-175H2,1-13H3,(H2,176,227)(H2,177,228)(H2,178,236)(H,185,191)(H,190,239)(H,192,229)(H,193,237)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,255)(H,199,256)(H,200,257)(H,201,264)(H,202,258)(H,203,250)(H,204,241)(H,205,242)(H,206,252)(H,207,249)(H,208,262)(H,209,263)(H,210,266)(H,211,259)(H,212,238)(H,213,244)(H,214,243)(H,215,247)(H,216,260)(H,217,265)(H,218,253)(H,219,254)(H,220,261)(H,221,246)(H,230,231)(H,232,233)(H,234,235)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t87-,88-,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,131-,132-,133-,134-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 630n/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)

More data for this
Ligand-Target Pair