Receptor
PDB id Resolution Class Description Source Keywords
3ZGC 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE KEAP1-NEH2 COMPLEX HOMO SAPIENS TRANSCRIPTION PROTEIN-PEPTIDE COMPLEX
Ref.: CRYSTAL-CONTACT ENGINEERING TO OBTAIN A CRYSTAL FOR KELCH DOMAIN OF HUMAN KEAP1 SUITABLE FOR LIGAND-SOA EXPERIMENTS. ACTA CRYSTALLOGR.,SECT.F V. 69 592 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:1615;
A:1612;
B:1612;
A:1610;
B:1614;
A:1613;
B:1611;
B:1613;
A:1611;
B:1610;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GLY ASP GLU GLU THR GLY GLU C:76;
Valid;
none;
submit data
716.634 n/a O=C(N...
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 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 (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
30 6QMK ic50 = 0.047 uM J8H C27 H28 N4 O6 S Cc1ccc(cc1....
31 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
30 6QMK ic50 = 0.047 uM J8H C27 H28 N4 O6 S Cc1ccc(cc1....
31 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLY ASP GLU GLU THR GLY GLU; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ASP GLU GLU THR GLY GLU 1 1
2 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.482456 0.877551
3 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.47191 0.702128
4 ALA ILE GLU THR ASA 0.452632 0.826087
5 ASP GLU THR ASN LEU 0.445545 0.791667
6 ACE DYW GLU THR GLY GLU LEU 0.432203 0.7
7 GLY ASP GLU VAL LYS VAL PHE ARG 0.420635 0.678571
8 LYS GLY GLU 0.41573 0.818182
9 ACE ASP GLU VAL ASP 0QE 0.414894 0.729167
10 GLY VAL ASP ASP ASP 0.404494 0.76087
11 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.4 0.857143
12 ALA SER ASN GLU ASP MET GLU THR MET 0.4 0.788462
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY ASP GLU GLU THR GLY GLU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FNU; Ligand: L6I; 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: 5fnu.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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