Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50027112 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263757
((E)-3-(4-(3-(1-isopropylpiperidin-4-ylamino)phenyl...)Show SMILES CC(C)N1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C29H33F6N3O2S/c1-19(2)37-12-10-21(11-13-37)36-22-4-3-5-23(18-22)41-24-8-6-20(7-9-25(39)38-14-16-40-17-15-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,18-19,21,36H,10-17H2,1-2H3/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263755
((E)-3-(4-(3-(1-methylpiperidin-4-ylamino)phenylthi...)Show SMILES CN1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C27H29F6N3O2S/c1-35-11-9-19(10-12-35)34-20-3-2-4-21(17-20)39-22-7-5-18(6-8-23(37)36-13-15-38-16-14-36)24(26(28,29)30)25(22)27(31,32)33/h2-8,17,19,34H,9-16H2,1H3/b8-6+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263657
((cis)-4-(3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-...)Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |r,wU:6.9,3.2,(17.88,-22.83,;16.55,-23.6,;15.21,-22.84,;16.55,-25.15,;15.22,-25.92,;15.22,-27.47,;16.56,-28.22,;17.89,-27.45,;17.89,-25.92,;16.57,-29.77,;17.9,-30.53,;17.9,-32.08,;19.23,-32.85,;20.57,-32.08,;20.57,-30.53,;21.9,-29.75,;23.23,-30.52,;23.23,-32.05,;24.57,-32.82,;25.9,-32.04,;27.24,-32.8,;28.57,-32.03,;29.91,-32.79,;29.92,-34.33,;31.23,-32.01,;32.57,-32.78,;33.9,-32.01,;33.89,-30.47,;32.56,-29.71,;31.22,-30.48,;25.88,-30.5,;24.55,-29.74,;24.54,-28.2,;24.53,-26.65,;23,-28.21,;26.08,-28.19,;27.37,-30.09,;28.85,-29.69,;26.96,-28.61,;27.77,-31.58,;19.23,-29.76,)| Show InChI InChI=1S/C28H28F6N2O4S/c29-27(30,31)24-17(7-11-23(37)36-12-14-40-15-13-36)6-10-22(25(24)28(32,33)34)41-21-3-1-2-20(16-21)35-19-8-4-18(5-9-19)26(38)39/h1-3,6-7,10-11,16,18-19,35H,4-5,8-9,12-15H2,(H,38,39)/b11-7+/t18-,19+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263805
((E)-1-morpholino-3-(4-(3-(1-propylpiperidin-4-ylam...)Show SMILES CCCN1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C29H33F6N3O2S/c1-2-12-37-13-10-21(11-14-37)36-22-4-3-5-23(19-22)41-24-8-6-20(7-9-25(39)38-15-17-40-18-16-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,19,21,36H,2,10-18H2,1H3/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263806
((E)-3-(4-(3-(8-methyl-8-azabicyclo[3.2.1]octan-3-y...)Show SMILES CN1C2CCC1CC(C2)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |THB:9:7:1:3.4| Show InChI InChI=1S/C29H31F6N3O2S/c1-37-21-7-8-22(37)16-20(15-21)36-19-3-2-4-23(17-19)41-24-9-5-18(6-10-25(39)38-11-13-40-14-12-38)26(28(30,31)32)27(24)29(33,34)35/h2-6,9-10,17,20-22,36H,7-8,11-16H2,1H3/b10-6+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.940 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263756
((E)-3-(4-(3-(1-ethylpiperidin-4-ylamino)phenylthio...)Show SMILES CCN1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C28H31F6N3O2S/c1-2-36-12-10-20(11-13-36)35-21-4-3-5-22(18-21)40-23-8-6-19(7-9-24(38)37-14-16-39-17-15-37)25(27(29,30)31)26(23)28(32,33)34/h3-9,18,20,35H,2,10-17H2,1H3/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263710
((trans)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-eny...)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wU:3.2,wD:6.6,(-6.67,1.89,;-6.66,.35,;-7.99,-.43,;-5.32,-.42,;-3.99,.35,;-2.66,-.41,;-2.66,-1.95,;-1.32,-2.71,;-1.31,-4.25,;.02,-5.02,;.02,-6.57,;1.35,-7.34,;2.69,-6.57,;2.68,-5.02,;4.02,-4.24,;5.35,-5.01,;5.35,-6.54,;6.69,-7.31,;8.02,-6.53,;9.36,-7.29,;10.69,-6.52,;12.03,-7.28,;12.04,-8.82,;13.35,-6.5,;14.69,-7.27,;16.02,-6.5,;16.01,-4.96,;14.68,-4.19,;13.34,-4.97,;8,-4.99,;6.67,-4.23,;6.66,-2.69,;6.65,-1.14,;5.12,-2.7,;8.2,-2.68,;9.49,-4.58,;10.97,-4.18,;9.08,-3.1,;9.89,-6.07,;1.35,-4.25,;-3.98,-2.73,;-5.32,-1.96,)| Show InChI InChI=1S/C29H30F6N2O4S/c30-28(31,32)25-19(9-11-24(38)37-12-14-41-15-13-37)8-10-23(26(25)29(33,34)35)42-22-3-1-2-21(16-22)36-17-18-4-6-20(7-5-18)27(39)40/h1-3,8-11,16,18,20,36H,4-7,12-15,17H2,(H,39,40)/b11-9+/t18-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263711
((E)-1-morpholino-3-(4-(3-(piperidin-4-ylamino)phen...)Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCNCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F Show InChI InChI=1S/C26H27F6N3O2S/c27-25(28,29)23-17(5-7-22(36)35-12-14-37-15-13-35)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)34-18-8-10-33-11-9-18/h1-7,16,18,33-34H,8-15H2/b7-5+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263548
((E)-3-(4-(3-aminophenylthio)-2,3-bis(trifluorometh...)Show SMILES Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263656
((trans)-4-(3-(4-((E)-3-morpholino-3-oxoprop-1-enyl...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |r,wU:3.2,wD:6.9,(-5.01,-21.38,;-6.35,-22.15,;-7.68,-21.39,;-6.35,-23.69,;-5.01,-24.46,;-5.01,-26,;-6.34,-26.77,;-7.68,-26.01,;-7.68,-24.47,;-6.33,-28.31,;-5,-29.08,;-5,-30.63,;-3.66,-31.4,;-2.33,-30.62,;-2.33,-29.07,;-1,-28.3,;.34,-29.06,;.34,-30.6,;1.67,-31.36,;3,-30.59,;4.34,-31.35,;5.67,-30.57,;7.01,-31.33,;7.02,-32.87,;8.34,-30.55,;9.68,-31.33,;11,-30.56,;11,-29.02,;9.66,-28.25,;8.32,-29.03,;2.99,-29.04,;1.66,-28.28,;1.64,-26.74,;1.63,-25.2,;.1,-26.75,;3.18,-26.74,;4.47,-28.64,;5.96,-28.23,;4.07,-27.15,;4.88,-30.12,;-3.67,-28.31,)| Show InChI InChI=1S/C28H28F6N2O4S/c29-27(30,31)24-17(7-11-23(37)36-12-14-40-15-13-36)6-10-22(25(24)28(32,33)34)41-21-3-1-2-20(16-21)35-19-8-4-18(5-9-19)26(38)39/h1-3,6-7,10-11,16,18-19,35H,4-5,8-9,12-15H2,(H,38,39)/b11-7+/t18-,19- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263709
((cis)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)...)Show SMILES OC(=O)[C@@H]1CC[C@H](CNc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wD:6.6,3.2,(10.66,-44.2,;10.67,-45.74,;9.33,-46.52,;12.01,-46.51,;13.34,-45.74,;14.67,-46.5,;14.67,-48.04,;16.01,-48.81,;16.02,-50.35,;17.35,-51.12,;17.35,-52.66,;18.68,-53.43,;20.02,-52.66,;20.01,-51.11,;21.34,-50.33,;22.68,-51.1,;22.68,-52.63,;24.02,-53.4,;25.35,-52.62,;26.69,-53.39,;28.02,-52.61,;29.35,-53.37,;29.36,-54.91,;30.68,-52.59,;32.02,-53.36,;33.35,-52.59,;33.34,-51.05,;32.01,-50.29,;30.67,-51.06,;25.33,-51.08,;24,-50.32,;23.99,-48.78,;23.98,-47.23,;22.45,-48.79,;25.53,-48.77,;26.82,-50.67,;28.3,-50.27,;26.41,-49.19,;27.22,-52.16,;18.68,-50.34,;13.35,-48.82,;12.01,-48.05,)| Show InChI InChI=1S/C29H30F6N2O4S/c30-28(31,32)25-19(9-11-24(38)37-12-14-41-15-13-37)8-10-23(26(25)29(33,34)35)42-22-3-1-2-21(16-22)36-17-18-4-6-20(7-5-18)27(39)40/h1-3,8-11,16,18,20,36H,4-7,12-15,17H2,(H,39,40)/b11-9+/t18-,20+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263596
((E)-3-(4-(3-(methylamino)phenylthio)-2,3-bis(trifl...)Show SMILES CNc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C22H20F6N2O2S/c1-29-15-3-2-4-16(13-15)33-17-7-5-14(6-8-18(31)30-9-11-32-12-10-30)19(21(23,24)25)20(17)22(26,27)28/h2-8,13,29H,9-12H2,1H3/b8-6+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263708
((E)-1-morpholino-3-(4-(3-(tetrahydro-2H-pyran-4-yl...)Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCOCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F Show InChI InChI=1S/C26H26F6N2O3S/c27-25(28,29)23-17(5-7-22(35)34-10-14-37-15-11-34)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)33-18-8-12-36-13-9-18/h1-7,16,18,33H,8-15H2/b7-5+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263707
((E)-3-{4-[3-(1-Methylene-1-oxo-hexahydro-1lambda*6...)Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCS(=C)(=O)CC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F Show InChI InChI=1S/C27H28F6N2O3S2/c1-40(37)15-9-19(10-16-40)34-20-3-2-4-21(17-20)39-22-7-5-18(6-8-23(36)35-11-13-38-14-12-35)24(26(28,29)30)25(22)27(31,32)33/h2-8,17,19,34H,1,9-16H2/b8-6+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263807
((E)-3-(4-(3-(1-acetylpiperidin-4-ylamino)phenylthi...)Show SMILES CC(=O)N1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C28H29F6N3O3S/c1-18(38)36-11-9-20(10-12-36)35-21-3-2-4-22(17-21)41-23-7-5-19(6-8-24(39)37-13-15-40-16-14-37)25(27(29,30)31)26(23)28(32,33)34/h2-8,17,20,35H,9-16H2,1H3/b8-6+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263655
((E)-3-(4-(3-(cyclobutylamino)phenylthio)-2,3-bis(t...)Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F Show InChI InChI=1S/C25H24F6N2O2S/c26-24(27,28)22-16(8-10-21(34)33-11-13-35-14-12-33)7-9-20(23(22)25(29,30)31)36-19-6-2-5-18(15-19)32-17-3-1-4-17/h2,5-10,15,17,32H,1,3-4,11-14H2/b10-8+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263597
((E)-3-(4-(3-(dimethylamino)phenylthio)-2,3-bis(tri...)Show SMILES CN(C)c1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 Show InChI InChI=1S/C23H22F6N2O2S/c1-30(2)16-4-3-5-17(14-16)34-18-8-6-15(7-9-19(32)31-10-12-33-13-11-31)20(22(24,25)26)21(18)23(27,28)29/h3-9,14H,10-13H2,1-2H3/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263598
((E)-3-(4-(3-(cyclohexylamino)phenylthio)-2,3-bis(t...)Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F Show InChI InChI=1S/C27H28F6N2O2S/c28-26(29,30)24-18(10-12-23(36)35-13-15-37-16-14-35)9-11-22(25(24)27(31,32)33)38-21-8-4-7-20(17-21)34-19-5-2-1-3-6-19/h4,7-12,17,19,34H,1-3,5-6,13-16H2/b12-10+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263658
((cis/trans)-(E)-ethyl 4-(3-(4-(3-morpholino-3-oxop...)Show SMILES CCOC(=O)C1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |(-10.09,-33.58,;-8.75,-34.34,;-7.42,-33.57,;-6.09,-34.34,;-4.75,-33.57,;-6.08,-35.88,;-4.75,-36.65,;-4.74,-38.18,;-6.07,-38.96,;-7.41,-38.2,;-7.41,-36.66,;-6.07,-40.5,;-4.73,-41.27,;-4.73,-42.81,;-3.4,-43.58,;-2.06,-42.81,;-2.07,-41.26,;-.74,-40.49,;.6,-41.25,;.6,-42.79,;1.93,-43.55,;3.27,-42.78,;4.61,-43.54,;5.93,-42.76,;7.27,-43.52,;7.28,-45.06,;8.6,-42.74,;9.94,-43.52,;11.26,-42.75,;11.26,-41.2,;9.92,-40.44,;8.59,-41.21,;3.25,-41.23,;1.92,-40.47,;1.91,-38.93,;1.9,-37.39,;.37,-38.94,;3.45,-38.92,;4.74,-40.83,;6.22,-40.42,;4.33,-39.34,;5.14,-42.31,;-3.4,-40.5,)| Show InChI InChI=1S/C30H32F6N2O4S/c1-2-42-28(40)20-6-10-21(11-7-20)37-22-4-3-5-23(18-22)43-24-12-8-19(9-13-25(39)38-14-16-41-17-15-38)26(29(31,32)33)27(24)30(34,35)36/h3-5,8-9,12-13,18,20-21,37H,2,6-7,10-11,14-17H2,1H3/b13-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
Integrin alpha-L
(Homo sapiens (Human)) | BDBM50263599
((E)-3-(4-(3-(cyclopentylamino)phenylthio)-2,3-bis(...)Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F Show InChI InChI=1S/C26H26F6N2O2S/c27-25(28,29)23-17(9-11-22(35)34-12-14-36-15-13-34)8-10-21(24(23)26(30,31)32)37-20-7-3-6-19(16-20)33-18-4-1-2-5-18/h3,6-11,16,18,33H,1-2,4-5,12-15H2/b11-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method |
Bioorg Med Chem Lett 18: 5249-51 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0 |
More data for this
Ligand-Target Pair | |
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