Receptor
PDB id Resolution Class Description Source Keywords
6PG8 1.67 Å EC: 2.1.1.43 WDR5DELTA23 BOUND TO (2-(3-PHENYLPROPYL)-1H-IMIDAZOL-4-YL)ME HOMO SAPIENS INHIBITOR SCAFFOLDING PROTEIN B-PROPELLOR CHROMATIN REGULPROTEIN BINDING PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: FRAGMENT SCREENING FOR A PROTEIN-PROTEIN INTERACTIO INHIBITOR TO WDR5. STRUCT DYN. V. 6 64701 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OGY D:401;
A:401;
B:401;
C:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 140 uM
216.279 C13 H16 N2 O c1ccc...
CL D:402;
D:403;
A:402;
C:402;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
SO4 B:402;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
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. V. 63 656 2020
Members (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 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 6UHZ - Q8D C13 H15 N3 O2 c1cc2c(cc1....
4 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
5 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
6 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
7 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
8 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
9 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
10 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
11 2CNX - ALA ARG THR MLY GLN n/a n/a
12 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
13 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
14 6UJJ - QBP C8 H5 F3 N4 c1cc(ccc1c....
15 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
16 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
17 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
18 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
19 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
20 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
21 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
22 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
23 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
24 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
25 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
26 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
27 5SXM Kd = 2.9 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
28 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
29 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
30 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
31 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
32 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
33 6UIF Kd = 0.17 uM Q8P C16 H18 Br Cl N4 O4 S CNC(=O)c1n....
34 6OI0 - ARG C6 H15 N4 O2 C(C[C@@H](....
35 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
36 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
37 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
38 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
39 6UHY - Q8G C14 H16 N2 O2 c1cc2c(cc1....
40 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
41 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
42 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
43 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
44 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
45 6UOZ - QF1 C15 H17 Br Cl N3 O5 S2 CS(=O)(=O)....
46 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
47 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
48 6UJL - QBM C7 H11 N3 O S CCCSc1nc(c....
49 6UJ4 Kd = 0.17 uM Q8S C15 H17 Br Cl N3 O3 S Cc1nc(cn1C....
50 6OI2 - 2MR C8 H18 N4 O2 CN/C(=N/C)....
51 6UJH - QBS C10 H8 Cl N O CC(=O)[C@@....
52 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
53 6UIK Kd = 0.4 uM Q8M C14 H15 Br Cl N3 O3 S c1c(cc(c(c....
54 6OI1 - NMM C7 H16 N4 O2 [H]/N=C(/N....
55 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
70% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 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 6UHZ - Q8D C13 H15 N3 O2 c1cc2c(cc1....
4 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
5 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
6 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
7 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
8 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
9 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
10 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
11 2CNX - ALA ARG THR MLY GLN n/a n/a
12 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
13 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
14 6UJJ - QBP C8 H5 F3 N4 c1cc(ccc1c....
15 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
16 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
17 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
18 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
19 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
20 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
21 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
22 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
23 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
24 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
25 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
26 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
27 5SXM Kd = 2.9 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
28 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
29 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
30 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
31 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
32 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
33 6UIF Kd = 0.17 uM Q8P C16 H18 Br Cl N4 O4 S CNC(=O)c1n....
34 6OI0 - ARG C6 H15 N4 O2 C(C[C@@H](....
35 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
36 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
37 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
38 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
39 6UHY - Q8G C14 H16 N2 O2 c1cc2c(cc1....
40 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
41 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
42 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
43 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
44 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
45 6UOZ - QF1 C15 H17 Br Cl N3 O5 S2 CS(=O)(=O)....
46 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
47 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
48 6UJL - QBM C7 H11 N3 O S CCCSc1nc(c....
49 6UJ4 Kd = 0.17 uM Q8S C15 H17 Br Cl N3 O3 S Cc1nc(cn1C....
50 6OI2 - 2MR C8 H18 N4 O2 CN/C(=N/C)....
51 6UJH - QBS C10 H8 Cl N O CC(=O)[C@@....
52 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
53 6UIK Kd = 0.4 uM Q8M C14 H15 Br Cl N3 O3 S c1c(cc(c(c....
54 6OI1 - NMM C7 H16 N4 O2 [H]/N=C(/N....
55 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 6UHZ - Q8D C13 H15 N3 O2 c1cc2c(cc1....
4 6PGA Kd = 28.9 uM OGM C10 H17 N3 O3 COC(=O)NCC....
5 6PG7 Kd = 22 uM OH4 C14 H18 N2 O2 CO[C@@H](C....
6 6DAI - G2V C15 H17 N3 CN1CCc2c1c....
7 6PG4 Kd = 260 uM OHG C5 H8 N2 O Cc1[nH]cc(....
8 6DY7 Kd = 66200 nM HH7 C12 H13 Cl2 N3 O c1cc(c(cc1....
9 6U8O Kd = 0.289 uM Q1G C17 H15 Br N2 O4 S c1cc(c(cc1....
10 6PG9 Kd = 12 uM OH1 C15 H19 N3 O2 c1ccc(cc1)....
11 2CNX - ALA ARG THR MLY GLN n/a n/a
12 3UVM Kd = 0.03 uM GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG n/a n/a
13 6UCS Ki < 0.02 nM Q41 C30 H32 F N4 O3 Cc1cc(ccc1....
14 6UJJ - QBP C8 H5 F3 N4 c1cc(ccc1c....
15 6E1Y Kd = 22 nM HLM C19 H21 Cl N4 O C[C@@H](c1....
16 6PG5 Kd = 11 uM OHV C16 H21 N3 O3 c1ccc(cc1)....
17 2H6K Kd = 8.7 uM ALA ARG THR MLZ GLN THR ALA ARG LYS n/a n/a
18 6PGF - OJP C11 H17 N3 O2 C=CC(=O)NC....
19 6U6W Kd = 4.71 uM Q0Y C13 H11 Br Cl N O4 S COc1ccc(cc....
20 2H6Q Kd = 7.8 uM ALA ARG THR M3L GLN THR ALA ARG LYS n/a n/a
21 6PG6 Kd = 200 uM OH7 C10 H17 N3 O2 CC(=O)NCCC....
22 6PG8 Kd = 140 uM OGY C13 H16 N2 O c1ccc(cc1)....
23 6U80 Kd = 37 uM Q1J C19 H16 Br N O4 S COc1ccc(cc....
24 4Y7R Kd = 9.3 uM GLU GLU ILE ASP VAL VAL SER VAL n/a n/a
25 6DAK Ki = 7.21 uM G1Y C20 H19 N3 O c1ccc(cc1)....
26 6E23 Kd = 0.1 nM HLJ C25 H22 Cl2 F N5 O [H]/N=C/1N....
27 5SXM Kd = 2.9 nM ACE ALA ARG THR GLU VAL TYR NH2 n/a n/a
28 3PSL - ACE ALA ARG THR LYS GLN n/a n/a
29 6D9X Ki = 323 uM FZM C12 H12 N2 c1ccc(cc1)....
30 6U8B Kd = 0.431 uM Q1M C14 H11 Br Cl N O6 S COc1ccc(cc....
31 6DAS Ki = 8.37 nM G2D C24 H25 N3 O2 Cc1ccc(cc1....
32 6E1Z Kd = 150000 nM HLP C9 H8 N2 O3 c1cc(oc1Cn....
33 6UIF Kd = 0.17 uM Q8P C16 H18 Br Cl N4 O4 S CNC(=O)c1n....
34 6OI0 - ARG C6 H15 N4 O2 C(C[C@@H](....
35 6PGE Kd = 240 uM OJM C9 H14 N2 O3 CCOC(=O)CC....
36 6DAR Ki = 0.219 uM G2J C25 H27 N3 O2 COc1cccc(c....
37 5VFC ic50 = 0.9 nM 9BA C28 H44 N8 O5 [H]/N=C(NC....
38 6PGB Kd = 25 uM OJG C16 H21 N3 O2 c1ccc(cc1)....
39 6UHY - Q8G C14 H16 N2 O2 c1cc2c(cc1....
40 6U8L - Q1S C20 H21 N5 O2 CN1CCN(CC1....
41 6U5Y Kd = 0.069 uM Q0M C19 H17 Br Cl N3 O5 S CNC(=O)c1c....
42 6PGC Kd = 4.5 uM OJJ C17 H23 N3 O3 COC(=O)N(C....
43 2H13 Kd = 4.5 uM ALA ARG THR MLY GLN THR ALA ARG LYS SER n/a n/a
44 2H6N Kd = 1.02 uM ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
45 6UOZ - QF1 C15 H17 Br Cl N3 O5 S2 CS(=O)(=O)....
46 6UFX Ki = 0.049 nM Q6S C28 H29 F N4 O3 [H]/N=C/1N....
47 6PGD - OK4 C19 H32 N6 O5 C[C@@H](C(....
48 6UJL - QBM C7 H11 N3 O S CCCSc1nc(c....
49 6UJ4 Kd = 0.17 uM Q8S C15 H17 Br Cl N3 O3 S Cc1nc(cn1C....
50 6OI2 - 2MR C8 H18 N4 O2 CN/C(=N/C)....
51 6UJH - QBS C10 H8 Cl N O CC(=O)[C@@....
52 6U5M Kd = 0.511 uM Q0S C13 H11 Br F5 N O5 S3 CS(=O)(=O)....
53 6UIK Kd = 0.4 uM Q8M C14 H15 Br Cl N3 O3 S c1c(cc(c(c....
54 6OI1 - NMM C7 H16 N4 O2 [H]/N=C(/N....
55 6PG3 Kd = 480 uM OHJ C8 H14 N2 O CCCCc1[nH]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OGY; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 OGY 1 1
2 OHJ 0.541667 0.853659
3 OJJ 0.485294 0.649123
4 OH1 0.47619 0.804348
5 OH4 0.466667 0.782609
6 OH7 0.448276 0.714286
7 OJP 0.442623 0.729167
Similar Ligands (3D)
Ligand no: 1; Ligand: OGY; Similar ligands found: 69
No: Ligand Similarity coefficient
1 S0B 0.9434
2 SVG 0.9408
3 JOT 0.9255
4 JCQ 0.9210
5 JP5 0.9185
6 BZM 0.9159
7 U73 0.9134
8 HPK 0.9098
9 PZX 0.9088
10 JF5 0.9080
11 JON 0.9060
12 F6W 0.9050
13 5NR 0.9044
14 1A6 0.9042
15 IPJ 0.9042
16 00G 0.9018
17 AX6 0.8996
18 D4G 0.8953
19 TPM 0.8951
20 5V0 0.8945
21 L12 0.8944
22 FZ3 0.8937
23 T03 0.8928
24 JGY 0.8918
25 HCC 0.8907
26 A6E 0.8896
27 PHQ ALA 0.8885
28 F41 0.8876
29 KPV 0.8873
30 HJ1 0.8873
31 MFY 0.8849
32 F7L 0.8834
33 HPX 0.8831
34 SCE 0.8824
35 6C8 0.8823
36 6FG 0.8822
37 0H9 0.8807
38 WDU 0.8799
39 DTB 0.8794
40 9RK 0.8793
41 L02 0.8786
42 1UA 0.8774
43 Q86 0.8773
44 OA5 0.8770
45 1V6 0.8755
46 HJD 0.8725
47 49G 0.8724
48 J2N 0.8715
49 ZE7 0.8705
50 41L 0.8698
51 D8I 0.8698
52 3KJ 0.8695
53 87F 0.8693
54 AX5 0.8688
55 ALY 0.8680
56 F91 0.8670
57 KAP 0.8642
58 N9M 0.8626
59 IJ4 0.8625
60 RF2 0.8622
61 5R9 0.8622
62 M5P 0.8613
63 BOS 0.8596
64 5R8 0.8584
65 94X 0.8584
66 N08 0.8582
67 HRC 0.8575
68 ESJ 0.8556
69 9AG 0.8530
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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