Receptor
PDB id Resolution Class Description Source Keywords
5FNU 1.78 Å NON-ENZYME: OTHER STRUCTURE OF THE KEAP1 KELCH DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR. MUS MUSCULUS TRANSCRIPTION KEAP1 NRF2 OXIDATIVE STRESS
Ref.: MONO-ACIDIC INHIBITORS OF THE KELCH-LIKE ECH-ASSOCI PROTEIN 1 : NUCLEAR FACTOR ERYTHROID 2-RELATED FACT (KEAP1:NRF2) PROTEIN-PROTEIN INTERACTION WITH HIGH POTENCY IDENTIFIED BY FRAGMENT-BASED DISCOVERY. J.MED.CHEM. V. 59 3991 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L6I A:1615;
Valid;
none;
Kd = 0.0013 uM
550.626 C28 H30 N4 O6 S Cc1cc...
CL A:1616;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FNU 1.78 Å NON-ENZYME: OTHER STRUCTURE OF THE KEAP1 KELCH DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR. MUS MUSCULUS TRANSCRIPTION KEAP1 NRF2 OXIDATIVE STRESS
Ref.: MONO-ACIDIC INHIBITORS OF THE KELCH-LIKE ECH-ASSOCI PROTEIN 1 : NUCLEAR FACTOR ERYTHROID 2-RELATED FACT (KEAP1:NRF2) PROTEIN-PROTEIN INTERACTION WITH HIGH POTENCY IDENTIFIED BY FRAGMENT-BASED DISCOVERY. J.MED.CHEM. V. 59 3991 2016
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L6I; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L6I 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FNU; Ligand: L6I; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 5fnu.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E89 TD2 0.003914 0.42902 3.59712
2 4HZ0 1AV 0.04117 0.40161 4.22535
3 4FFG 0U8 0.01528 0.40533 4.27632
4 3KYQ DPV 0.02094 0.41388 4.52261
5 3E0M SER HIS MET ALA GLU ILE 0.02562 0.40513 8.88158
6 3DTU DXC 0.02158 0.41188 9.0106
7 2QX0 PH2 0.02024 0.40756 10.0629
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