Receptor
PDB id Resolution Class Description Source Keywords
3M6F 1.85 Å NON-ENZYME: IMMUNE CD11A I-DOMAIN COMPLEXED WITH 6-((5S,9R)-9-(4-CYANOPHENYL)-3 DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NN ICOTINIC ACID HOMO SAPIENS LFA1 INHIBITOR ALTERNATIVE SPLICING CALCIUM CELL ADHESIODISULFIDE BOND GLYCOPROTEIN INTEGRIN MAGNESIUM MEMBRANEPOLYMORPHISM RECEPTOR TRANSMEMBRANE
Ref.: SMALL MOLECULE ANTAGONIST OF LEUKOCYTE FUNCTION ASS ANTIGEN-1 (LFA-1): STRUCTURE-ACTIVITY RELATIONSHIPS TO THE IDENTIFICATION OF 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL) -1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO[4.4]NONAN-7-Y NICOTINIC ACID (B
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BJZ A:1;
Valid;
none;
submit data
536.366 C26 H19 Cl2 N5 O4 CN1C(...
NO3 A:401;
Invalid;
none;
submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E2M 2 Å NON-ENZYME: IMMUNE LFA-1 I DOMAIN BOUND TO INHIBITORS HOMO SAPIENS INTEGRIN I-DOMAIN LEUKOCYTE FUNCTION ASSOCIATED ANTIGEN-1 ALTERNATIVE SPLICING CALCIUM CELL ADHESION GLYCOPROTEINMAGNESIUM MEMBRANE POLYMORPHISM RECEPTOR TRANSMEMBRANE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP OF ORTHO- AND META-PHENOL BASED LFA-1 ICAM INHIBITORS BIOORG.MED.CHEM.LETT. V. 18 5245 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1XDD ic50 = 0.2 uM AAY C37 H49 N O6 CC[C@H](C)....
2 3F78 - ICF C3 H2 Cl F5 O [C@H](C(F)....
3 1XUO ic50 = 69 nM LA1 C33 H36 N4 O3 CC(C)C[C@H....
4 3M6F - BJZ C26 H19 Cl2 N5 O4 CN1C(=O)N(....
5 1RD4 Kd = 18.3 nM L08 C25 H26 N4 O4 S CCOc1ccccc....
6 1XDG ic50 = 0.05 uM AB8 C34 H48 N2 O7 CC[C@H](C)....
7 2O7N ic50 = 15 nM 2O7 C22 H15 Cl2 N3 O c1cc(ccc1C....
8 3E2M ic50 = 0.4 nM E2M C29 H29 F6 N O5 S c1ccc(c(c1....
9 3BQM Ki = 2 nM BQM C21 H18 F6 N2 O2 S c1cc(cc(c1....
10 2ICA ic50 = 20 nM 2IC C26 H20 Cl2 N4 O4 S CN1C(=O)N(....
11 3BQN ic50 = 2.5 nM BQN C27 H22 F6 N2 O3 S c1ccc(c(c1....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 1XDD ic50 = 0.2 uM AAY C37 H49 N O6 CC[C@H](C)....
2 3F78 - ICF C3 H2 Cl F5 O [C@H](C(F)....
3 1XUO ic50 = 69 nM LA1 C33 H36 N4 O3 CC(C)C[C@H....
4 3M6F - BJZ C26 H19 Cl2 N5 O4 CN1C(=O)N(....
5 1RD4 Kd = 18.3 nM L08 C25 H26 N4 O4 S CCOc1ccccc....
6 1XDG ic50 = 0.05 uM AB8 C34 H48 N2 O7 CC[C@H](C)....
7 2O7N ic50 = 15 nM 2O7 C22 H15 Cl2 N3 O c1cc(ccc1C....
8 3E2M ic50 = 0.4 nM E2M C29 H29 F6 N O5 S c1ccc(c(c1....
9 3BQM Ki = 2 nM BQM C21 H18 F6 N2 O2 S c1cc(cc(c1....
10 2ICA ic50 = 20 nM 2IC C26 H20 Cl2 N4 O4 S CN1C(=O)N(....
11 3BQN ic50 = 2.5 nM BQN C27 H22 F6 N2 O3 S c1ccc(c(c1....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 1XDD ic50 = 0.2 uM AAY C37 H49 N O6 CC[C@H](C)....
2 3F78 - ICF C3 H2 Cl F5 O [C@H](C(F)....
3 1XUO ic50 = 69 nM LA1 C33 H36 N4 O3 CC(C)C[C@H....
4 3M6F - BJZ C26 H19 Cl2 N5 O4 CN1C(=O)N(....
5 1RD4 Kd = 18.3 nM L08 C25 H26 N4 O4 S CCOc1ccccc....
6 1XDG ic50 = 0.05 uM AB8 C34 H48 N2 O7 CC[C@H](C)....
7 2O7N ic50 = 15 nM 2O7 C22 H15 Cl2 N3 O c1cc(ccc1C....
8 3E2M ic50 = 0.4 nM E2M C29 H29 F6 N O5 S c1ccc(c(c1....
9 3BQM Ki = 2 nM BQM C21 H18 F6 N2 O2 S c1cc(cc(c1....
10 2ICA ic50 = 20 nM 2IC C26 H20 Cl2 N4 O4 S CN1C(=O)N(....
11 3BQN ic50 = 2.5 nM BQN C27 H22 F6 N2 O3 S c1ccc(c(c1....
12 4XW2 - SIM C25 H40 O6 CCC(C)(C)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BJZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BJZ 1 1
2 2IC 0.588785 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E2M; Ligand: E2M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3e2m.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E2M; Ligand: E2M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3e2m.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E2M; Ligand: E2M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3e2m.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3E2M; Ligand: E2M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3e2m.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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