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Compile Data Set for Download or QSAR

Found 74 hits Enz. Inhib. hit(s) with Target = 'Chain E, Fragment Double-D From Human Fibrin'   
Target
(Institution)
LigandTarget
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
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM53792
PNG
(2-[2-[2-[[3-[(4-chlorophenyl)methoxy]-4-methoxy-ph...)
Show SMILES COc1ccc(CN=Nc2nc(O)c(CC(O)=O)s2)cc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C20H18ClN3O5S/c1-28-15-7-4-13(8-16(15)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,27H,9-11H2,1H3,(H,25,26)
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n/an/a 4.97E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50306771
PNG
(1-amino-4-methoxyanthracene-9,10-dione | CHEMBL600...)
Show SMILES COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C15H11NO3/c1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17/h2-7H,16H2,1H3
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n/an/a 4.98E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM51020
PNG
(3-amino-9-hydroxy-1-(3-thienyl)-1H-benzo[f]chromen...)
Show SMILES Oc1ccc2ccc3OC(=N)C(C#N)C(c4ccsc4)c3c2c1
Show InChI InChI=1S/C18H12N2O2S/c19-8-14-16(11-5-6-23-9-11)17-13-7-12(21)3-1-10(13)2-4-15(17)22-18(14)20/h1-7,9,14,16,20-21H
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n/an/a 8.51E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM51231
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-...)
Show SMILES CCn1c(CSc2nnc(N)[nH]2)nc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C13H14N6O2S/c1-2-19-9-4-3-7(11(20)21)5-8(9)15-10(19)6-22-13-16-12(14)17-18-13/h3-5H,2,6H2,1H3,(H,20,21)(H3,14,16,17,18)
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n/an/a 8.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114665
PNG
(1,5-bis[3-(2-hydroxyethylamino)propylamino]-9,10-a...)
Show SMILES OCCNCCCNc1cccc2C(=O)c3c(NCCCNCCO)cccc3C(=O)c12
Show InChI InChI=1S/C24H32N4O4/c29-15-13-25-9-3-11-27-19-7-1-5-17-21(19)24(32)18-6-2-8-20(22(18)23(17)31)28-12-4-10-26-14-16-30/h1-2,5-8,25-30H,3-4,9-16H2
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n/an/a 9.10E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114666
PNG
(7,9-diketo-8-methyl-6,11-dihydro-5bH-indolizino[1,...)
Show SMILES CCOC(=O)C1(C)C(=O)CC2N(Cc3cc4ccccc4nc23)C1=O
Show InChI InChI=1S/C19H18N2O4/c1-3-25-18(24)19(2)15(22)9-14-16-12(10-21(14)17(19)23)8-11-6-4-5-7-13(11)20-16/h4-8,14H,3,9-10H2,1-2H3
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n/an/a 9.24E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114667
PNG
(5-keto-1H-benzo[cd]indole-2-carboxylic acid ethyl ...)
Show SMILES CCOC(=O)c1[nH]c2cccc3C(=O)C=Cc1c23
Show InChI InChI=1S/C14H11NO3/c1-2-18-14(17)13-9-6-7-11(16)8-4-3-5-10(15-13)12(8)9/h3-7,15H,2H2,1H3
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n/an/a 9.25E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 9.25E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM41817
PNG
(9-benzo[c]quinolizin-11-iumol;iodide | 9-hydroxypy...)
Show SMILES Oc1ccc2ccc3cccc[n+]3c2c1
Show InChI InChI=1S/C13H9NO/c15-12-7-5-10-4-6-11-3-1-2-8-14(11)13(10)9-12/h1-9H/p+1
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n/an/a 9.26E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114395
PNG
(7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,4,6a...)
Show SMILES Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O
Show InChI InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2
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n/an/a 9.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114664
PNG
(7-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4...)
Show SMILES CN1CCOc2cc(c(C)cc12)S(=O)(=O)N1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C22H29N3O3S/c1-16-6-5-7-19(18(16)3)24-8-10-25(11-9-24)29(26,27)22-15-21-20(14-17(22)2)23(4)12-13-28-21/h5-7,14-15H,8-13H2,1-4H3
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n/an/a 1.01E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114657
PNG
((5E)-3-benzyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-...)
Show SMILES CN1CCS\C1=C\C=C1\SC(=S)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C16H16N2OS3/c1-17-9-10-21-14(17)8-7-13-15(19)18(16(20)22-13)11-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b13-7+,14-8+
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n/an/a 1.02E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM94217
PNG
(MLS000529731 | N-[(1,2-dimethyl-5-indolyl)methyl]-...)
Show SMILES Cc1cc2cc(CNC(=O)c3ccc(cc3)S(=O)(=O)N3CCOCC3)ccc2n1C
Show InChI InChI=1S/C22H25N3O4S/c1-16-13-19-14-17(3-8-21(19)24(16)2)15-23-22(26)18-4-6-20(7-5-18)30(27,28)25-9-11-29-12-10-25/h3-8,13-14H,9-12,15H2,1-2H3,(H,23,26)
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n/an/a 1.06E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM53152
PNG
(1-methyl-4-(2-nitrophenyl)-4,6,7,8-tetrahydro-3H-q...)
Show SMILES CN1C(=O)NC(C2=C1CCCC2=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C15H15N3O4/c1-17-11-7-4-8-12(19)13(11)14(16-15(17)20)9-5-2-3-6-10(9)18(21)22/h2-3,5-6,14H,4,7-8H2,1H3,(H,16,20)
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n/an/a 1.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM38875
PNG
(2-(5-spiro[3H-benzimidazole-2,1'-cyclohexane]ylide...)
Show SMILES N#CC(C#N)=c1ccc2=NC3(CCCCC3)Nc2c1
Show InChI InChI=1S/C15H14N4/c16-9-12(10-17)11-4-5-13-14(8-11)19-15(18-13)6-2-1-3-7-15/h4-5,8,19H,1-3,6-7H2
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n/an/a 1.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114663
PNG
(3-(1-amino-9,10-dioxoanthracen-2-yl)sulfanylpropan...)
Show SMILES Nc1c(SCCC(O)=O)ccc2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C17H13NO4S/c18-15-12(23-8-7-13(19)20)6-5-11-14(15)17(22)10-4-2-1-3-9(10)16(11)21/h1-6H,7-8,18H2,(H,19,20)
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n/an/a 1.17E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50852
PNG
((2-methoxy-1-naphthalenyl)-(1-methyl-2-imidazolyl)...)
Show SMILES COc1ccc2ccccc2c1C(O)c1nccn1C
Show InChI InChI=1S/C16H16N2O2/c1-18-10-9-17-16(18)15(19)14-12-6-4-3-5-11(12)7-8-13(14)20-2/h3-10,15,19H,1-2H3
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n/an/a 1.31E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM60303
PNG
(4-phenyl-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl...)
Show SMILES NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)-c3ccccc3)cc2)cc1
Show InChI InChI=1S/C25H21N3O5S2/c26-34(30,31)23-14-12-22(13-15-23)28-35(32,33)24-16-10-21(11-17-24)27-25(29)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,28H,(H,27,29)(H2,26,30,31)
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n/an/a 1.43E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM67841
PNG
(2,4,6-trimethyl-N-[2-(2-methyl-1-indolyl)ethyl]ben...)
Show SMILES Cc1cc2ccccc2n1CCNS(=O)(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1S/C20H24N2O2S/c1-14-11-15(2)20(16(3)12-14)25(23,24)21-9-10-22-17(4)13-18-7-5-6-8-19(18)22/h5-8,11-13,21H,9-10H2,1-4H3
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n/an/a 1.51E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114668
PNG
(2-[[5-(1-naphthalenylmethylthio)-1,3,4-thiadiazol-...)
Show SMILES O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C24H19N5O3S5/c30-21(26-18-8-10-19(11-9-18)37(31,32)29-22-25-12-13-33-22)15-35-24-28-27-23(36-24)34-14-17-6-3-5-16-4-1-2-7-20(16)17/h1-13H,14-15H2,(H,25,29)(H,26,30)
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n/an/a 1.56E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM52976
PNG
((3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) ...)
Show SMILES CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(OC=C2C1=O)C1CC1
Show InChI InChI=1S/C18H14O6/c1-18(24-17(21)13-3-2-6-22-13)15(19)8-11-7-14(10-4-5-10)23-9-12(11)16(18)20/h2-3,6-10H,4-5H2,1H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM32108
PNG
(6-keto-7,8,9,10-tetrahydrophenothiazine-3-carboxyl...)
Show SMILES COC(=O)c1ccc2N=C3CCCC(=O)C3Sc2c1
Show InChI InChI=1S/C14H13NO3S/c1-18-14(17)8-5-6-9-12(7-8)19-13-10(15-9)3-2-4-11(13)16/h5-7,13H,2-4H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114655
PNG
(MLS000529672 | N-[(1,2-dimethyl-5-indolyl)methyl]-...)
Show SMILES Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C
Show InChI InChI=1S/C21H20N2O2S/c1-15-11-19-12-16(7-10-21(19)23(15)2)14-22-26(24,25)20-9-8-17-5-3-4-6-18(17)13-20/h3-13,22H,14H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114667
PNG
(5-keto-1H-benzo[cd]indole-2-carboxylic acid ethyl ...)
Show SMILES CCOC(=O)c1[nH]c2cccc3C(=O)C=Cc1c23
Show InChI InChI=1S/C14H11NO3/c1-2-18-14(17)13-9-6-7-11(16)8-4-3-5-10(15-13)12(8)9/h3-7,15H,2H2,1H3
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n/an/a 2.23E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM25525
PNG
(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11...)
Show SMILES C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12
Show InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
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n/an/a 2.42E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM79646
PNG
(6-fluoranyl-4-oxidanidyl-7-pyrrolidin-1-yl-2,3-dih...)
Show SMILES [O-]N1C2=C(CCC2)[N+](=O)c2cc(N3CCCC3)c(F)cc12
Show InChI InChI=1S/C15H16FN3O2/c16-10-8-14-15(9-13(10)17-6-1-2-7-17)19(21)12-5-3-4-11(12)18(14)20/h8-9H,1-7H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114662
PNG
(4-(prop-2-ynylamino)benzoic acid ethyl ester | 4-(...)
Show SMILES CCOC(=O)c1ccc(NCC#C)cc1
Show InChI InChI=1S/C12H13NO2/c1-3-9-13-11-7-5-10(6-8-11)12(14)15-4-2/h1,5-8,13H,4,9H2,2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114654
PNG
(4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl...)
Show SMILES CCOC(=O)N1CCN(Cc2nc(no2)-c2ccc(C)cc2)CC1
Show InChI InChI=1S/C17H22N4O3/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-16(19-24-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50742
PNG
(4-nitroindane-1,3-dione | 4-nitroindane-1,3-quinon...)
Show SMILES [O-][N+](=O)c1cccc2C(=O)CC(=O)c12
Show InChI InChI=1S/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114661
PNG
(2-(3,4-dihydro-1H-isoquinolin-2-yl)benzo[cd]indole...)
Show SMILES C1Cc2ccccc2CN1C1=Nc2cccc3cccc1c23
Show InChI InChI=1S/C20H16N2/c1-2-6-16-13-22(12-11-14(16)5-1)20-17-9-3-7-15-8-4-10-18(21-20)19(15)17/h1-10H,11-13H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM32008
PNG
(1-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;hy...)
Show SMILES COc1cc(NCCCC(C)N)c2ncccc2c1
Show InChI InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114662
PNG
(4-(prop-2-ynylamino)benzoic acid ethyl ester | 4-(...)
Show SMILES CCOC(=O)c1ccc(NCC#C)cc1
Show InChI InChI=1S/C12H13NO2/c1-3-9-13-11-7-5-10(6-8-11)12(14)15-4-2/h1,5-8,13H,4,9H2,2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM25525
PNG
(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11...)
Show SMILES C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12
Show InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114666
PNG
(7,9-diketo-8-methyl-6,11-dihydro-5bH-indolizino[1,...)
Show SMILES CCOC(=O)C1(C)C(=O)CC2N(Cc3cc4ccccc4nc23)C1=O
Show InChI InChI=1S/C19H18N2O4/c1-3-25-18(24)19(2)15(22)9-14-16-12(10-21(14)17(19)23)8-11-6-4-5-7-13(11)20-16/h4-8,14H,3,9-10H2,1-2H3
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n/an/a 8.32E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50306771
PNG
(1-amino-4-methoxyanthracene-9,10-dione | CHEMBL600...)
Show SMILES COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C15H11NO3/c1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17/h2-7H,16H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114661
PNG
(2-(3,4-dihydro-1H-isoquinolin-2-yl)benzo[cd]indole...)
Show SMILES C1Cc2ccccc2CN1C1=Nc2cccc3cccc1c23
Show InChI InChI=1S/C20H16N2/c1-2-6-16-13-22(12-11-14(16)5-1)20-17-9-3-7-15-8-4-10-18(21-20)19(15)17/h1-10H,11-13H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114665
PNG
(1,5-bis[3-(2-hydroxyethylamino)propylamino]-9,10-a...)
Show SMILES OCCNCCCNc1cccc2C(=O)c3c(NCCCNCCO)cccc3C(=O)c12
Show InChI InChI=1S/C24H32N4O4/c29-15-13-25-9-3-11-27-19-7-1-5-17-21(19)24(32)18-6-2-8-20(22(18)23(17)31)28-12-4-10-26-14-16-30/h1-2,5-8,25-30H,3-4,9-16H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50852
PNG
((2-methoxy-1-naphthalenyl)-(1-methyl-2-imidazolyl)...)
Show SMILES COc1ccc2ccccc2c1C(O)c1nccn1C
Show InChI InChI=1S/C16H16N2O2/c1-18-10-9-17-16(18)15(19)14-12-6-4-3-5-11(12)7-8-13(14)20-2/h3-10,15,19H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM83691
PNG
(MLS002425384 | SMR001371310 | cid_44142760)
Show SMILES CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
Show InChI InChI=1S/C26H28N2O5/c1-4-32-24(30)22-19-15-33-20-8-6-5-7-18(20)23(19)28-21(29)14-27(25(31)26(22,28)3)13-17-11-9-16(2)10-12-17/h5-12,19,22-23H,4,13-15H2,1-3H3/t19-,22-,23+,26-/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM83691
PNG
(MLS002425384 | SMR001371310 | cid_44142760)
Show SMILES CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
Show InChI InChI=1S/C26H28N2O5/c1-4-32-24(30)22-19-15-33-20-8-6-5-7-18(20)23(19)28-21(29)14-27(25(31)26(22,28)3)13-17-11-9-16(2)10-12-17/h5-12,19,22-23H,4,13-15H2,1-3H3/t19-,22-,23+,26-/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM53152
PNG
(1-methyl-4-(2-nitrophenyl)-4,6,7,8-tetrahydro-3H-q...)
Show SMILES CN1C(=O)NC(C2=C1CCCC2=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C15H15N3O4/c1-17-11-7-4-8-12(19)13(11)14(16-15(17)20)9-5-2-3-6-10(9)18(21)22/h2-3,5-6,14H,4,7-8H2,1H3,(H,16,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114654
PNG
(4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl...)
Show SMILES CCOC(=O)N1CCN(Cc2nc(no2)-c2ccc(C)cc2)CC1
Show InChI InChI=1S/C17H22N4O3/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-16(19-24-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114657
PNG
((5E)-3-benzyl-5-[(2E)-2-(3-methyl-1,3-thiazolidin-...)
Show SMILES CN1CCS\C1=C\C=C1\SC(=S)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C16H16N2OS3/c1-17-9-10-21-14(17)8-7-13-15(19)18(16(20)22-13)11-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b13-7+,14-8+
PDB
MMDB

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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM67841
PNG
(2,4,6-trimethyl-N-[2-(2-methyl-1-indolyl)ethyl]ben...)
Show SMILES Cc1cc2ccccc2n1CCNS(=O)(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1S/C20H24N2O2S/c1-14-11-15(2)20(16(3)12-14)25(23,24)21-9-10-22-17(4)13-18-7-5-6-8-19(18)22/h5-8,11-13,21H,9-10H2,1-4H3
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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114656
PNG
((5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl...)
Show SMILES CCCC(Nc1ccc(N)cc1)=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
Show InChI InChI=1S/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,22H,5-6,11,21H2,1-4H3
PDB
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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114656
PNG
((5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl...)
Show SMILES CCCC(Nc1ccc(N)cc1)=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
Show InChI InChI=1S/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,22H,5-6,11,21H2,1-4H3
PDB
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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50742
PNG
(4-nitroindane-1,3-dione | 4-nitroindane-1,3-quinon...)
Show SMILES [O-][N+](=O)c1cccc2C(=O)CC(=O)c12
Show InChI InChI=1S/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2
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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM32008
PNG
(1-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;hy...)
Show SMILES COc1cc(NCCCC(C)N)c2ncccc2c1
Show InChI InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3
PDB
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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM114660
PNG
(MLS000394762 | N-[4-(1H-benzimidazol-2-yl)phenyl]-...)
Show SMILES CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C27H21ClN4O3S/c1-32(20-7-3-2-4-8-20)36(34,35)21-15-16-23(28)22(17-21)27(33)29-19-13-11-18(12-14-19)26-30-24-9-5-6-10-25(24)31-26/h2-17H,1H3,(H,29,33)(H,30,31)
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n/an/a 8.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
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