Receptor
PDB id Resolution Class Description Source Keywords
6DY7 1.9 Å EC: 2.1.1.43 WDR5 IN COMPLEX WITH A WIN SITE INHIBITOR HOMO SAPIENS WD40 REPEAT EPIGENETIC WDR5-MLL WIN SITE TRANSFERASE-TRAINHIBITOR COMPLEX
Ref.: DISPLACEMENT OF WDR5 FROM CHROMATIN BY A WIN SITE I WITH PICOMOLAR AFFINITY. CELL REP V. 26 2916 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:403;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
HH7 A:401;
 Valid;
 none;
 Kd = 66200 nM
286.157 C12 H13 Cl2 N3 O c1cc(...
DMS A:402;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
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: HH7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HH7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HH7; Similar ligands found: 30
No: Ligand Similarity coefficient
1 49Z 0.8983
2 38D 0.8969
3 1PB 0.8941
4 N0E 0.8938
5 QDR 0.8871
6 49G 0.8866
7 CIU 0.8858
8 JVB 0.8802
9 SAZ 0.8789
10 D9Q 0.8782
11 S38 0.8769
12 F5N 0.8764
13 F91 0.8727
14 9EG 0.8716
15 BTS 0.8715
16 JPW 0.8709
17 0RU 0.8707
18 JP8 0.8697
19 M0S 0.8669
20 Q86 0.8662
21 4KN 0.8646
22 GYZ 0.8644
23 JCL 0.8616
24 1UA 0.8609
25 6IP 0.8596
26 4ZW 0.8568
27 NCH 0.8559
28 5RW 0.8551
29 RNP 0.8549
30 4UZ 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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