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PDB code 2ICA

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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
Integrin alpha-L/beta-2 (LFA-1)

  (179/179 = 100%)
(Homo sapiens)
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
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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-L/beta-2 (LFA-1)

  (179/179 = 100%)
(Homo sapiens)
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
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KEGG

UniProtKB/SwissProt

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CHEMBL
MMDB
PC cid
PC sid
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UniChem

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AffyNet 
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-L/beta-2 (LFA-1)

  (179/179 = 100%)
(Homo sapiens)
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
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output