"G Cui"
"N Khazanov"
"DT Infield"
"H Senderowitz"
"BR Imhoff"
"NA McCarty"
"BB Stauffer"
Below you will find all the structures identified in the publication. Be warned that this does not imply any activity.
n=8
ID: 7
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
SMILES: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
biological descriptors:
CFTR relevance: CFTR stimulator
Category:
Influence on CFTR function enhances CFTR function
Order of interaction binds to CFTR
subcellular compartment Apical membrane & subapical compartment
CID is
16220172
synonyms found at PubChem are:
Ivacaftor, 873054-44-5, VX-770, Kalydeco, Ivacaftor (VX-770), N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide, VX 770, VX770, UNII-1Y740ILL1Z, Kalydeco (TN), CHEBI:66901, N-[2,4-Bis(tert-butyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide, 1Y740ILL1Z, 3-Quinolinecarboxamide, N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-1,4-dihydro-4-oxo-, Ivacaftor [USAN:INN], ivacaftorum, 3-Quinolinecarboxamide, N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-, Ivacaftor D18, Tube715, Ivacaftor (USAN/INN), VX-770 - Ivacaftor, D0W7WC, MLS006011119, SCHEMBL351373, GTPL4342, QUI135, VX-770, Ivacaftor, Kalydeco, CHEMBL2010601, DTXSID00236281, EX-A441, QCR-155, MolPort-009-194-229, PURKAOJPTOLRMP-UHFFFAOYSA-N, BCPP000199, HMS3654E10, AOB31714, ABP000259, BDBM50032693, s1144, VX-770/VX770, ZINC52509463, AKOS015994762, AKOS032950001, BCP9000799, CS-0497, DB08820, EX-7211, LE-0002, KS-0000063W, NCGC00242480-01, 4CA-0661, AC-28324, AN-16981, BC660099, HY-13017, KB-81476, SC-95534, SMR004702900, AB0008116, AB2000007, FT-0696681, X7565, A25626, D09916, W-5681, AB01565806_02, VX770, VX 770, Ivacaftor, 873054-44-5, N-(2,4-ditert-butyl-5-hydroxy-phenyl)-4-oxo-1H-quinoline-3-carboxamide, N-(5-hydroxy-2,4-ditert-butyl-phenyl)-4-oxo-1H-quinoline-3-carboxamide, N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxoquinoline-3-carboxamide, 1134822-00-6, 1174930-71-2, 1413431-05-6, Kalydeco|||N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide
ID: 594
InChIKey: FLGYCSPPJQJZCH-LCYFTJDESA-N
SMILES: C1=CC=C2C=C(C=CC2=C1)NCC(=O)NN/C=C\3/C=C(C(=C(C3=O)Br)O)Br
biological descriptors:
CFTR relevance: CFTR inhibitor
Category:
Influence on CFTR function inhibits CFTR function
Order of interaction unknown
subcellular compartment unknown
CID is
11260414
synonyms found at PubChem are:
GlyH-101, 328541-79-3, CFTR Inhibitor II, (Naphthalen-2-ylamino)-acetic acid (3,5-dibromo-2,4,-dihydroxy-benzylidene)-hydrazide, GlyH - 101, MolPort-006-416-077, N-(2-naphthalenyl)-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]glycine hydrazide, N-2-Naphthalenyl-glycine 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]hydrazide, 3698AH, AKOS025148694, ZINC100478919, CS-2098, BC600597, HY-18336, KB-02594, KB-52296, (Naphthalen-2-ylamino)-acetic acid (3,5-dibromo-2,4-dihydroxy-benzylidene)-hydrazide, (Naphthalen-2-ylamino)acetic acid (3,5-dibromo-2,4,-dihydroxybenzylidene)hydrazide
ID: 11
InChIKey: WBSMIPAMAXNXFS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
biological descriptors:
CFTR relevance: CFTR activator
Category:
Influence on CFTR function inconsistent assignment
Order of interaction binds to CFTR
subcellular compartment Apical membrane & subapical compartment
CID is
4549
synonyms found at PubChem are:
NPPB, 5-Nitro-2-(3-phenylpropylamino)benzoic acid, 107254-86-4, UNII-3A35O9G3YZ, 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, 3A35O9G3YZ, CHEBI:34457, HOE 144, HOE-144, Benzoic acid,5-nitro-2-[(3-phenylpropyl)amino]-, Benzoic acid, 5-nitro-2-((3-phenylpropyl)amino)-, IN1196, 5-NITRO-2-(3-PHENYLPROPYLAMINO)-BENZOIC ACID, 5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB], 5-Nitro-2-(3-phenylpropylamino)benzoic Acid (NPPB), SR-01000075336, Spectrum_001814, Tocris-0593, ACMC-20c9kv, AC1L1IEV, Spectrum2_001477, Spectrum3_001518, Spectrum4_000338, Spectrum5_001244, Lopac-N-4779, (NPPB), D08DQL, D0HW9P, UPCMLD-DP143, CBiol_001838, Lopac0_000857, BSPBio_001423, BSPBio_003195, KBioGR_000715, KBioSS_002311, MLS000859983, DivK1c_000619, SCHEMBL159244, SPBio_001433, AC1Q20U0, GTPL4270, CHEMBL1256759, UPCMLD-DP143:001, UPCMLD-DP143:002, CTK4A5098, HMS501O21, KBio1_000619, KBio2_002309, KBio2_004877, KBio2_007445, KBio3_002695, DTXSID90147978, MolPort-003-959-000, NINDS_000619, WBSMIPAMAXNXFS-UHFFFAOYSA-N, Bio1_000124, Bio1_000613, Bio1_001102, HMS1791H05, HMS1989H05, HMS2235P03, HMS3262L15, HMS3266O16, HMS3373B17, HMS3402H05, ZINC3873822, Tox21_500857, BN0393, CCG-39187, MFCD00153851, AKOS024458574, CS-8179, LP00857, IDI1_000619, NCGC00015740-01, NCGC00015740-02, NCGC00015740-03, NCGC00015740-04, NCGC00015740-05, NCGC00015740-06, NCGC00015740-07, NCGC00015740-08, NCGC00015740-09, NCGC00015740-10, NCGC00024671-01, NCGC00024671-02, NCGC00024671-03, NCGC00024671-04, NCGC00024671-05, NCGC00024671-06, NCGC00024671-07, NCGC00024671-08, NCGC00261542-01, SMR000326842, Brit J Pharmacol 117: 175 (1996), HY-101012, LS-186884, LS-187538, RT-010388, 2-PHENPROPYLAMINO-5-NITROBENZOIC ACID, 5 nitro 2 (3 phenylpropylamino)benzoic acid, B6367, EU-0100857, X6841, 5-nitro-2-(3-phenylpropylamino) benzoic acid, 5-Nitro-2-(3'-phenylpropyl-amino)benzoic acid, 5-Nitro-2-(3-phenyl-propylamino)-benzoic acid, C13705, N 4779, J-001745, SR-01000075336-1, SR-01000075336-3, 5-Nitro-2-(3-phenylpropylamino)benzoic acid, >=98%, BRD-K89272762-001-02-8, BRD-K89272762-001-04-4, BRD-K89272762-001-07-7
ID: 306
InChIKey: CABYWQOCCVFNHX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=NC(=C4C=C(C(=O)C(=C4)Br)Br)NO3
biological descriptors:
CFTR relevance: CFTR inhibitor/ potentiator
Category:
Influence on CFTR function enhances CFTR function
Order of interaction binds to CFTR
subcellular compartment Apical membrane & subapical compartment
CID is
44241539
synonyms found at PubChem are:
iOWH-032, 1191252-49-9, IOWH032, 3-(3,5-Dibromo-4-hydroxyphenyl)-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide, UNII-8Y3GDT6YWV, 8Y3GDT6YWV, IOWH 032, C22H15Br2N3O4, SCHEMBL1114552, KS-00000SAW, EX-A327, DSFNLJXHXBIKDS-UHFFFAOYSA-N, MolPort-035-395-840, HMS3653C14, AOB87123, BCP08439, 2156AH, s7329, ZINC68151296, AKOS024259261, AKOS026750509, ZINC145673230, CD-1778, CS-1744, DB12959, NCGC00386303-01, 4CA-0651, AK151417, BC600405, HY-18337, SC-94667, AX8288033, KB-308544, FT-0732295, 3-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)-N-(4-phenoxybenzyl)-2,3-dihydro-1,2,4-oxadiazole-5-carboxamide, 3-[3,5-Dibromo-4-(4-methoxybenzyloxy)phenyl]-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide
ID: 2957
InChIKey: KXZVPHGDSJNZRR-IFRROFPPSA-N
SMILES: CC1=CC=C(NCC(N/N=C/C2=C(O)C(Br)=C(O)C(Br)=C2)=O)C=C1
biological descriptors:
CFTR relevance: CFTR inhibitor/ potentiator
Category:
Influence on CFTR function inconsistent assignment
Order of interaction binds to CFTR
subcellular compartment Apical membrane & subapical compartment
ID: 2971
InChIKey: MVMMUALTIFMQMK-IFRROFPPSA-N
SMILES: CC1=CC=CC(NCC(N/N=C/C2=C(O)C(Br)=C(O)C(Br)=C2)=O)=C1
biological descriptors:
CFTR relevance: CFTR inhibitor/ potentiator
Category:
Influence on CFTR function inconsistent assignment
Order of interaction binds to CFTR
subcellular compartment Apical membrane & subapical compartment
ID: 596
InChIKey: FLGYCSPPJQJZCH-UKTHLTGXSA-N
SMILES: C1=CC=C2C=C(C=CC2=C1)NCC(=O)NN/C=C/3\C=C(C(=C(C3=O)Br)O)Br
biological descriptors:
CFTR relevance: CFTR inhibitor
Category:
Influence on CFTR function inhibits CFTR function
Order of interaction unknown
subcellular compartment unknown
CID is
16760366
synonyms found at PubChem are:
GlyH-101, GlyH 101, CFTR Inhibitor II, GlyH-101, CHEMBL1221576, 328541-79-3, N-(2-Naphthalenyl)-((3,5-dibromo-2,4-dihydroxyphenyl)methylene)glycine hydrazide, SCHEMBL12648530, BDBM50324733, AKOS032947331, ZINC100478920, S8094, EC-000.1907, J-018908, N''-(3,5-dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide, N'-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-[(naphthalen-2-yl)amino]acetohydrazide, N-2-Naphthalenyl-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]glycine hydrazide
ID: 595
InChIKey: FLGYCSPPJQJZCH-UHFFFAOYSA-N
SMILES: C1=CC=C2C=C(C=CC2=C1)NCC(=O)NNC=C3C=C(C(=C(C3=O)Br)O)Br
biological descriptors:
CFTR relevance: CFTR inhibitor
Category:
Influence on CFTR function inhibits CFTR function
Order of interaction unknown
subcellular compartment unknown
CID is
53397780
synonyms found at PubChem are:
GlyH-101, CTK8E9894, AGN-PC-005HH0, 328541-79-3, CFTR Inhibitor II, GlyH-101, CFTR Inhibitor II, D0S1FV, GTPL4202, N-2-Naphthalenyl-glycine 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylene]hydrazide, AOB87126, BCP10956, KS-00001DB4, ZINC22115071, AKOS026750493, N'-[(3,5-dibromo-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-(naphthalen-2-ylamino)acetohydrazide
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