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Compile Data Set for Download or QSAR

Found 4 hits of kd data for polymerid = 50000187   
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/beta-2 (LFA-1)


(Homo sapiens)
BDBM50324825
PNG
((R)-5-(4-bromobenzyl)-3-(3,5-dichlorophenyl)-5-met...)
Show SMILES C[C@]1(Cc2ccc(Br)cc2)NC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C17H13BrCl2N2O2/c1-17(9-10-2-4-11(18)5-3-10)15(23)22(16(24)21-17)14-7-12(19)6-13(20)8-14/h2-8H,9H2,1H3,(H,21,24)/t17-/m1/s1
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n/an/an/a 26n/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to LFA1


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens)
BDBM50426078
PNG
(CHEMBL2316248)
Show SMILES CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@@H]([C@@H](N[C@]1(C)C(=O)NCCCC(O)=O)c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C28H37N3O6/c1-4-19(2)26(37-18-20-12-7-5-8-13-20)23-25(31(35)36)24(21-14-9-6-10-15-21)30-28(23,3)27(34)29-17-11-16-22(32)33/h5-10,12-15,19,23-26,30H,4,11,16-18H2,1-3H3,(H,29,34)(H,32,33)/t19-,23+,24-,25-,26-,28-/m0/s1
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n/an/an/a 7.40E+3n/an/an/an/an/a



Ikerchem Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR s...


J Med Chem 56: 735-47 (2013)


Article DOI: 10.1021/jm3016848
BindingDB Entry DOI: 10.7270/Q2862HSF
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens)
BDBM50426077
PNG
(CHEMBL2315999)
Show SMILES CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@@H]([C@@H](N[C@]1(C)C(=O)NCCC(O)=O)c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C27H35N3O6/c1-4-18(2)25(36-17-19-11-7-5-8-12-19)22-24(30(34)35)23(20-13-9-6-10-14-20)29-27(22,3)26(33)28-16-15-21(31)32/h5-14,18,22-25,29H,4,15-17H2,1-3H3,(H,28,33)(H,31,32)/t18-,22+,23-,24-,25-,27-/m0/s1
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n/an/an/a 1.01E+4n/an/an/an/an/a



Ikerchem Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR s...


J Med Chem 56: 735-47 (2013)


Article DOI: 10.1021/jm3016848
BindingDB Entry DOI: 10.7270/Q2862HSF
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens)
BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/an/a 1.29E+4n/an/an/an/an/a



Ikerchem Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR s...


J Med Chem 56: 735-47 (2013)


Article DOI: 10.1021/jm3016848
BindingDB Entry DOI: 10.7270/Q2862HSF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)