Found 9 hits for monomerid = 50318220 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Integrin alpha-L/beta-2 (LFA-1)
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Integrin alpha-L/beta-2 (LFA-1)
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | 276 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of LFA1-mediated IL2 mRNA level in SEB-stimulated human whole blood measured after 6 hrs post stimulation by RT-PCR analysis |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Integrin alpha-L/beta-2 (LFA-1)
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
integrin alpha-L
(Mus musculus) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | UniProtKB/SwissProt
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of LFA1-mediated adhesion of C57BL/6 mouse T cells to ICAM1-expressing TNF-alpha-activated mouse b.END3 cells by calcein-AM staining-based... |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
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| Article PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
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| Article PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
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| Article PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
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| Article PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A
(Homo sapiens (Human)) | BDBM50318220
(6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl...)Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
B.MOAD DrugBank GoogleScholar AffyNet
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
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| Article PubMed
| n/a | n/a | >3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 |
J Med Chem 53: 3814-30 (2010)
Article DOI: 10.1021/jm100348u BindingDB Entry DOI: 10.7270/Q2KP82B4 |
More data for this Ligand-Target Pair | |