BindingDB logo
myBDB logout

PubMed code 20405922

Compile data set for download or QSAR
Found 53 hits of Enzyme Inhibition Constant Data   
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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318222
PNG
(4-((5S,9R)-7-(5-(1H-Tetrazol-5-yl)pyridin-2-yl)-3-...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)-c1nnn[nH]1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N9O2/c1-35-25(39)37(20-9-18(27)8-19(28)10-20)24(38)26(35)14-36(13-21(26)16-4-2-15(11-29)3-5-16)22-7-6-17(12-30-22)23-31-33-34-32-23/h2-10,12,21H,13-14H2,1H3,(H,31,32,33,34)/t21-,26+/m0/s1
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/an/a 1.80n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318219
PNG
(2-((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)c1nc2cccc(C(O)=O)c2s1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O4S/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 1.80n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318220
PNG
(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

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
n/an/a 2.5n/an/an/an/an/an/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
3D Structure (crystal)
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318228
PNG
(2-((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)c1cc(ccn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-10-18(27)9-19(28)11-20)24(36)26(31)14-32(22-8-17(23(34)35)6-7-30-22)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
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/an/a 3.60n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318231
PNG
(2-((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)c1nc2cc(ccc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-8-17(24(36)37)6-7-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 4n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318227
PNG
(2-((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)c1nc2ccc(cc2s1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O4S/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-7-6-17(24(36)37)8-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 4.40n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318225
PNG
(2-((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)c1nc2cccc(C(O)=O)c2o1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 4.80n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318224
PNG
(2-((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)c1ncc(s1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C24H17Cl2N5O4S/c1-29-23(35)31(17-7-15(25)6-16(26)8-17)21(34)24(29)12-30(22-28-10-19(36-22)20(32)33)11-18(24)14-4-2-13(9-27)3-5-14/h2-8,10,18H,11-12H2,1H3,(H,32,33)/t18-,24+/m0/s1
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/an/a 5n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318226
PNG
(2-((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)c1nc2ccc(cc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-7-6-17(24(36)37)8-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 6n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318230
PNG
(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)c1cc(ncn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-7-16(26)6-17(27)8-18)23(36)25(31)12-32(21-9-20(22(34)35)29-13-30-21)11-19(25)15-4-2-14(10-28)3-5-15/h2-9,13,19H,11-12H2,1H3,(H,34,35)/t19-,25+/m0/s1
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/an/a 8n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318221
PNG
(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)c1cc(C)c(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H21Cl2N5O4/c1-15-7-23(31-12-21(15)24(35)36)33-13-22(17-5-3-16(11-30)4-6-17)27(14-33)25(37)34(26(38)32(27)2)20-9-18(28)8-19(29)10-20/h3-10,12,22H,13-14H2,1-2H3,(H,35,36)/t22-,27+/m0/s1
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/an/a 11n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318238
PNG
(4-((5S,9R)-3-(3,5-Dichlorophenyl)-1-methyl-2,4-dio...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccccn1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H19Cl2N5O2/c1-30-24(34)32(20-11-18(26)10-19(27)12-20)23(33)25(30)15-31(22-4-2-3-9-29-22)14-21(25)17-7-5-16(13-28)6-8-17/h2-12,21H,14-15H2,1H3/t21-,25+/m0/s1
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/an/a 11n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318236
PNG
(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#N)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(21-9-19(27)8-20(28)10-21)24(35)26(32)15-33(23-7-4-17(12-30)13-31-23)14-22(26)18-5-2-16(11-29)3-6-18/h2-10,13,22H,14-15H2,1H3/t22-,26+/m0/s1
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/an/a 11n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318232
PNG
(2-((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)c1ncc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(19-7-17(26)6-18(27)8-19)22(36)25(31)13-32(23-29-10-16(11-30-23)21(34)35)12-20(25)15-4-2-14(9-28)3-5-15/h2-8,10-11,20H,12-13H2,1H3,(H,34,35)/t20-,25+/m0/s1
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/an/a 11n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318233
PNG
(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(C(O)=O)c(C)n1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H21Cl2N5O4/c1-15-21(24(35)36)7-8-23(31-15)33-13-22(17-5-3-16(12-30)4-6-17)27(14-33)25(37)34(26(38)32(27)2)20-10-18(28)9-19(29)11-20/h3-11,22H,13-14H2,1-2H3,(H,35,36)/t22-,27+/m0/s1
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/an/a 12n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318223
PNG
(5-((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(nc1)C#N)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(22-9-18(27)8-19(28)10-22)24(35)26(32)15-33(21-7-6-20(12-30)31-13-21)14-23(26)17-4-2-16(11-29)3-5-17/h2-10,13,23H,14-15H2,1H3/t23-,26+/m0/s1
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/an/a 12n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318235
PNG
(6-((5S,9R)-3-(3,5-Dichlorophenyl)-1-methyl-2,4-dio...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(nn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-9-16(26)8-17(27)10-18)23(36)25(31)13-32(21-7-6-20(22(34)35)29-30-21)12-19(25)15-4-2-14(11-28)3-5-15/h2-10,19H,12-13H2,1H3,(H,34,35)/t19-,25+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50199033
PNG
(5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
n/an/a 18n/an/an/an/an/an/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
3D Structure (crystal)
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318229
PNG
(5-((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)c1cnc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-7-16(26)6-17(27)8-18)23(36)25(31)13-32(21-11-29-20(10-30-21)22(34)35)12-19(25)15-4-2-14(9-28)3-5-15/h2-8,10-11,19H,12-13H2,1H3,(H,34,35)/t19-,25+/m0/s1
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/an/a 19n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318234
PNG
(2-((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)c1nccc(n1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-9-16(26)8-17(27)10-18)22(36)25(31)13-32(23-29-7-6-20(30-23)21(34)35)12-19(25)15-4-2-14(11-28)3-5-15/h2-10,19H,12-13H2,1H3,(H,34,35)/t19-,25+/m0/s1
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/an/a 26n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318228
PNG
(2-((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)c1cc(ccn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-10-18(27)9-19(28)11-20)24(36)26(31)14-32(22-8-17(23(34)35)6-7-30-22)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
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/an/a 50n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318237
PNG
(4-((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)c1ccnc(c1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-17(27)8-18(28)10-20)24(36)26(31)14-32(19-6-7-30-22(11-19)23(34)35)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
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/an/a 56n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318240
PNG
(2-((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)c1nc(co1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C24H17Cl2N5O5/c1-29-23(35)31(17-7-15(25)6-16(26)8-17)21(34)24(29)12-30(22-28-19(11-36-22)20(32)33)10-18(24)14-4-2-13(9-27)3-5-14/h2-8,11,18H,10,12H2,1H3,(H,32,33)/t18-,24+/m0/s1
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/an/a 58n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318220
PNG
(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

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
n/an/a 60n/an/an/an/an/an/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
3D Structure (crystal)
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318239
PNG
(4,4'-((5S,9R)-3-(3,5-Dichlorophenyl)-1-methyl-2,4-...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H19Cl2N5O2/c1-32-26(36)34(23-11-20(28)10-21(29)12-23)25(35)27(32)16-33(22-8-4-18(14-31)5-9-22)15-24(27)19-6-2-17(13-30)3-7-19/h2-12,24H,15-16H2,1H3/t24-,27+/m0/s1
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/an/a 60n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318225
PNG
(2-((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)c1nc2cccc(C(O)=O)c2o1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 70n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318236
PNG
(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#N)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(21-9-19(27)8-20(28)10-21)24(35)26(32)15-33(23-7-4-17(12-30)13-31-23)14-22(26)18-5-2-16(11-29)3-6-18/h2-10,13,22H,14-15H2,1H3/t22-,26+/m0/s1
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/an/a 80n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318219
PNG
(2-((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)c1nc2cccc(C(O)=O)c2s1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O4S/c1-33-27(39)35(19-10-17(29)9-18(30)11-19)25(38)28(33)14-34(13-21(28)16-7-5-15(12-31)6-8-16)26-32-22-4-2-3-20(24(36)37)23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 80n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318222
PNG
(4-((5S,9R)-7-(5-(1H-Tetrazol-5-yl)pyridin-2-yl)-3-...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)-c1nnn[nH]1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N9O2/c1-35-25(39)37(20-9-18(27)8-19(28)10-20)24(38)26(35)14-36(13-21(26)16-4-2-15(11-29)3-5-16)22-7-6-17(12-30-22)23-31-33-34-32-23/h2-10,12,21H,13-14H2,1H3,(H,31,32,33,34)/t21-,26+/m0/s1
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/an/a 80n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318230
PNG
(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)c1cc(ncn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-7-16(26)6-17(27)8-18)23(36)25(31)12-32(21-9-20(22(34)35)29-13-30-21)11-19(25)15-4-2-14(10-28)3-5-15/h2-9,13,19H,11-12H2,1H3,(H,34,35)/t19-,25+/m0/s1
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/an/a 100n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318237
PNG
(4-((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)c1ccnc(c1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-17(27)8-18(28)10-20)24(36)26(31)14-32(19-6-7-30-22(11-19)23(34)35)13-21(26)16-4-2-15(12-29)3-5-16/h2-11,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
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/an/a 140n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318223
PNG
(5-((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(nc1)C#N)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(22-9-18(27)8-19(28)10-22)24(35)26(32)15-33(21-7-6-20(12-30)31-13-21)14-23(26)17-4-2-16(11-29)3-5-17/h2-10,13,23H,14-15H2,1H3/t23-,26+/m0/s1
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/an/a 140n/an/an/an/an/an/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
Integrin alpha-L


(Mus musculus)		BDBM50199033
PNG
(5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 150n/an/an/an/an/an/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
Integrin alpha-L


(Mus musculus)		BDBM50318220
PNG
(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

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 150n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318224
PNG
(2-((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)c1ncc(s1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C24H17Cl2N5O4S/c1-29-23(35)31(17-7-15(25)6-16(26)8-17)21(34)24(29)12-30(22-28-10-19(36-22)20(32)33)11-18(24)14-4-2-13(9-27)3-5-14/h2-8,10,18H,11-12H2,1H3,(H,32,33)/t18-,24+/m0/s1
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/an/a 170n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318238
PNG
(4-((5S,9R)-3-(3,5-Dichlorophenyl)-1-methyl-2,4-dio...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccccn1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H19Cl2N5O2/c1-30-24(34)32(20-11-18(26)10-19(27)12-20)23(33)25(30)15-31(22-4-2-3-9-29-22)14-21(25)17-7-5-16(13-28)6-8-17/h2-12,21H,14-15H2,1H3/t21-,25+/m0/s1
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/an/a 200n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318221
PNG
(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)c1cc(C)c(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H21Cl2N5O4/c1-15-7-23(31-12-21(15)24(35)36)33-13-22(17-5-3-16(11-30)4-6-17)27(14-33)25(37)34(26(38)32(27)2)20-9-18(28)8-19(29)10-20/h3-10,12,22H,13-14H2,1-2H3,(H,35,36)/t22-,27+/m0/s1
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/an/a 240n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318232
PNG
(2-((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)c1ncc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(19-7-17(26)6-18(27)8-19)22(36)25(31)13-32(23-29-10-16(11-30-23)21(34)35)12-20(25)15-4-2-14(9-28)3-5-15/h2-8,10-11,20H,12-13H2,1H3,(H,34,35)/t20-,25+/m0/s1
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/an/a 260n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318235
PNG
(6-((5S,9R)-3-(3,5-Dichlorophenyl)-1-methyl-2,4-dio...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(nn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-9-16(26)8-17(27)10-18)23(36)25(31)13-32(21-7-6-20(22(34)35)29-30-21)12-19(25)15-4-2-14(11-28)3-5-15/h2-10,19H,12-13H2,1H3,(H,34,35)/t19-,25+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318220
PNG
(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

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
n/an/a 276n/an/an/an/an/an/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
3D Structure (crystal)
Integrin alpha-L


(Homo sapiens (Human))		BDBM50199033
PNG
(5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
n/an/a 276n/an/an/an/an/an/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
3D Structure (crystal)
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318233
PNG
(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(C(O)=O)c(C)n1)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H21Cl2N5O4/c1-15-21(24(35)36)7-8-23(31-15)33-13-22(17-5-3-16(12-30)4-6-17)27(14-33)25(37)34(26(38)32(27)2)20-10-18(28)9-19(29)11-20/h3-11,22H,13-14H2,1-2H3,(H,35,36)/t22-,27+/m0/s1
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/an/a 280n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318227
PNG
(2-((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)c1nc2ccc(cc2s1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O4S/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-7-6-17(24(36)37)8-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 280n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50199033
PNG
(5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
MMDB
PDB
Article
PubMed
n/an/a 280n/an/an/an/an/an/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
3D Structure (crystal)
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318234
PNG
(2-((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)c1nccc(n1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-9-16(26)8-17(27)10-18)22(36)25(31)13-32(23-29-7-6-20(30-23)21(34)35)12-19(25)15-4-2-14(11-28)3-5-15/h2-10,19H,12-13H2,1H3,(H,34,35)/t19-,25+/m0/s1
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/an/a 310n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318231
PNG
(2-((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)c1nc2cc(ccc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-8-17(24(36)37)6-7-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 400n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318226
PNG
(2-((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)c1nc2ccc(cc2o1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C28H19Cl2N5O5/c1-33-27(39)35(20-10-18(29)9-19(30)11-20)25(38)28(33)14-34(13-21(28)16-4-2-15(12-31)3-5-16)26-32-22-7-6-17(24(36)37)8-23(22)40-26/h2-11,21H,13-14H2,1H3,(H,36,37)/t21-,28+/m0/s1
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/an/a 410n/an/an/an/an/an/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
Integrin alpha-L


(Homo sapiens (Human))		BDBM50318229
PNG
(5-((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)c1cnc(cn1)C(O)=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C25H18Cl2N6O4/c1-31-24(37)33(18-7-16(26)6-17(27)8-18)23(36)25(31)13-32(21-11-29-20(10-30-21)22(34)35)12-19(25)15-4-2-14(9-28)3-5-15/h2-8,10-11,19H,12-13H2,1H3,(H,34,35)/t19-,25+/m0/s1
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/an/a 1.26E+3n/an/an/an/an/an/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
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50318220
PNG
(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

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a>3.50E+4n/an/an/an/an/an/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
PNG
(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 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a>3.50E+4n/an/an/an/an/an/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 2C9


(Homo sapiens (Human))		BDBM50318220
PNG
(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 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a>3.50E+4n/an/an/an/an/an/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 1A2


(Homo sapiens (Human))		BDBM50318220
PNG
(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 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a>3.50E+4n/an/an/an/an/an/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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50318220
PNG
(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 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a>3.50E+4n/an/an/an/an/an/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
* indicates data uncertainty>20%