Receptor
PDB id Resolution Class Description Source Keywords
2H6K 1.89 Å EC: 2.1.1.43 HISTONE H3 RECOGNITION AND PRESENTATION BY THE WDR5 MODULE O COMPLEX HOMO SAPIENS WD40 WD-REPEAT HISTONE MODIFICATION MLL SET CHROMATIN GENE REGULATION
Ref.: HISTONE H3 RECOGNITION AND PRESENTATION BY THE WDR5 OF THE MLL1 COMPLEX. NAT.STRUCT.MOL.BIOL. V. 13 704 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ARG THR MLZ GLN THR ALA ARG LYS C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Kd = 8.7 uM
933.127 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UCS 1.85 Å EC: 2.1.1.43 DISCOVERY AND STRUCTURE-BASED OPTIMIZATION OF POTENT AND SEL WDR5 INHIBITORS CONTAINING A DIHYDROISOQUINOLINONE BICYCLIC HOMO SAPIENS WDR5 STRUCTURE-BASED DESIGN MIXED-LINEAGE LEUKEMIA TRANSC
Ref.: DISCOVERY AND STRUCTURE-BASED OPTIMIZATION OF POTEN SELECTIVE WD REPEAT DOMAIN 5 (WDR5) INHIBITORS CONT DIHYDROISOQUINOLINONE BICYCLIC CORE. J.MED.CHEM. 2019
Members (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6E22 Kd = 1.3 nM HLS C20 H23 F N4 O3 COc1cc(cc(....
3 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
4 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
5 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
6 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
7 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
8 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
9 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
10 2CNX - ALA ARG THR MLY GLN n/a n/a
11 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
12 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
13 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
14 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
15 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
16 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
17 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
18 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
19 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
20 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
21 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
22 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
23 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
24 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
25 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
26 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
27 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
28 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
29 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
30 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
31 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
32 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
33 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
34 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
35 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
36 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
37 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
38 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
39 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
40 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
41 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
42 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
43 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
70% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6E22 Kd = 1.3 nM HLS C20 H23 F N4 O3 COc1cc(cc(....
3 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
4 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
5 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
6 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
7 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
8 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
9 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
10 2CNX - ALA ARG THR MLY GLN n/a n/a
11 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
12 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
13 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
14 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
15 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
16 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
17 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
18 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
19 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
20 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
21 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
22 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
23 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
24 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
25 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
26 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
27 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
28 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
29 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
30 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
31 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
32 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
33 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
34 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
35 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
36 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
37 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
38 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
39 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
40 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
41 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
42 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
43 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 2G99 - ALA ARG THR MLY GLN THR ALA ARG MLY SER n/a n/a
2 6E22 Kd = 1.3 nM HLS C20 H23 F N4 O3 COc1cc(cc(....
3 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
4 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
5 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
6 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
7 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
8 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
9 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
10 2CNX - ALA ARG THR MLY GLN n/a n/a
11 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
12 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
13 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
14 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
15 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
16 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
17 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
18 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
19 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
20 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
21 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
22 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
23 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
24 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
25 5SXM Kd = 3 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
26 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
27 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
28 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
29 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
30 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
31 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
32 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
33 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
34 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
35 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
36 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
37 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
38 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
39 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
40 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
41 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
42 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
43 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA ARG THR MLZ GLN THR ALA ARG LYS; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG THR MLZ GLN THR ALA ARG LYS 1 1
2 ALA ARG THR LYS GLN THR ALA ARG LYS 0.836735 0.909091
3 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.76 0.981818
4 ALA ARG THR M3L GLN THR ALA ARG 0.642202 0.887097
5 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.617188 0.901639
6 ALA ARG THR ALY GLN THR ALA 0.616822 0.945455
7 ALA ARG THR M3L GLN THR ALA 0.616822 0.901639
8 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.616822 0.901639
9 ALA ARG THR LYS GLN THR ALA ARG 0.615385 0.890909
10 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.611111 0.901639
11 ALA ARG THR M3L GLN THR ALA ARG LYS 0.611111 0.901639
12 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.606838 0.887097
13 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.605505 0.932203
14 ALA ARG THR MLY GLN THR ALA 0.605505 0.932203
15 ALA ARG THR MLY GLN THR ALA ARG LYS 0.6 0.915254
16 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.598131 0.915254
17 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.592233 0.839286
18 ACE GLN THR ALA ARG BTK SER THR 0.582609 0.894737
19 ARG ARG ARG GLU THR GLN VAL 0.575472 0.859649
20 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.572816 0.854545
21 ACE GLN THR ALA ARG PRK SER THR 0.57265 0.862069
22 ALA ARG THR MLY GLN 0.559633 0.9
23 ACE GLN THR ALA ARG KCR SER THR 0.553719 0.877193
24 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.552 0.901639
25 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.551724 0.885246
26 GLN THR ALA ARG M3L SER 0.550847 0.887097
27 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.537736 0.928571
28 ALA ARG THR MLY GLN THR ALA ARG TYR 0.535433 0.833333
29 ALA GLN THR ALA ARG ALY SER THR 0.528926 0.928571
30 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.527778 0.87931
31 ACE ALA ARG THR LYS GLN 0.522936 0.872727
32 ALA ALA LEU THR ARG ALA 0.518182 0.839286
33 GLU ALA GLN THR ARG LEU 0.516949 0.842105
34 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.504202 0.877193
35 ACE GLU ALA GLN THR ARG LEU 0.495798 0.859649
36 THR ARG ARG GLU THR GLN LEU 0.495652 0.877193
37 ALA ARG 9AT 0.494737 0.836364
38 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.491803 0.827586
39 ALA ARG MLZ SER ALA PRO ALA THR 0.488722 0.782609
40 GLN THR ALA ARG M3L SER THR GLY 0.484375 0.887097
41 ALA ARG M3L SER 0.476636 0.822581
42 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.476636 0.821429
43 GLU ARG THR ILE PRO ILE THR ARG GLU 0.472868 0.735294
44 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.471074 0.896552
45 ALA 2MR THR MLY GLN THR ALA ALA 0.470085 0.932203
46 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.46875 0.793103
47 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.46875 0.793103
48 ALA ARG MLZ SER THR GLY GLY ALY 0.462121 0.948276
49 ALA THR PRK ALA ALA ARG LYS SER 0.46087 0.77193
50 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.455446 0.727273
51 ARG ARG ARG ARG ARG ARG ARG ARG 0.455446 0.727273
52 ARG ALA ARG 0.454545 0.709091
53 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.454545 0.742424
54 GLN ARG ALA THR LYS MET NH2 0.452381 0.946429
55 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.441176 0.732143
56 ALA ILE ARG SER 0.440367 0.77193
57 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.43609 0.721311
58 ARG ARG ALA THR LYS MET NH2 0.435484 0.946429
59 GLU THR VAL ARG PHE GLN SER ASP 0.434783 0.770492
60 ACE THR ARG GLU 0.434343 0.836364
61 ALA ARG LYS SEP THR GLY GLY LYS 0.432836 0.78125
62 LYS GLN THR ALA ARG M3L SER THR GLY 0.432 0.887097
63 CYS ALA ARG ALA TYR 0.431373 0.696429
64 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.430657 0.75
65 SAC ARG GLY THR GLN THR GLU 0.428571 0.844828
66 PHQ GLN THR ALA ARG LYS NH2 FOA 0.427586 0.735294
67 ARG ARG ARG GLU ARG SER PRO THR ARG 0.427536 0.710145
68 THR PRO ARG ARG SER MLZ SER ALA 0.423077 0.794118
69 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.422018 0.745455
70 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.420635 0.775862
71 ALA ARG THR GLU LEU TYR ARG SER LEU 0.42029 0.78125
72 ALA ARG LYS LYS GLN THR 66N 6L5 0.419162 0.609756
73 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.41844 0.738462
74 ALA ARG LYS ILE ASP ASN LEU ASP 0.413534 0.8
75 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.413043 0.661538
76 ALA LYS ALA SER GLN ALA ALA 0.412281 0.732143
77 MET ABA LEU ARG MET THR ALA VAL MET 0.407407 0.864407
78 ALA GLN PHE SER ALA SER ALA SER ARG 0.40625 0.783333
79 GLY ALA ARG 0.405941 0.727273
80 THR ILE MET MET GLN ARG GLY 0.404762 0.881356
81 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.402597 0.714286
82 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.402597 0.7
83 THR ALA ARG MYK SER THR GLY 0.40146 0.913793
84 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.401361 0.761905
85 GLY ARG PHE GLN VAL THR 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6UCS; Ligand: Q41; 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: 6ucs.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6UCS; Ligand: Q41; 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: 6ucs.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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