Receptor
PDB id Resolution Class Description Source Keywords
6Q73 2.21 Å EC: 2.7.1.153 PI3K DELTA IN COMPLEX WITH N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]METHANESULFONAMIDE MUS MUSCULUS PI3 KINASE DELTA COMPLEX STRUCTURE BASED DESIGN TRANSFERA
Ref.: DISCOVERY OF POTENT, EFFICIENT, AND SELECTIVE INHIB PHOSPHOINOSITIDE 3-KINASE DELTA THROUGH A DECONSTRU REGROWTH APPROACH. J.MED.CHEM. V. 61 11061 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HKK A:4001;
 Valid;
 none;
 submit data
288.751 C11 H13 Cl N2 O3 S CS(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AE9 2.44 Å EC: 2.7.1.153 CRYSTAL STRUCTURE OF MOUSE PI3 KINASE DELTA IN COMPLEX WITH GSK2292767 MUS MUSCULUS TRANSFERASE
Ref.: OPTIMIZATION OF NOVEL INDAZOLES AS HIGHLY POTENT AN SELECTIVE INHIBITORS OF PHOSPHOINOSITIDE 3-KINASE G THE TREATMENT OF RESPIRATORY DISEASE. J.MED.CHEM. V. 58 7381 2015
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2WXP ic50 = 3 nM GD9 C23 H27 N7 O3 S2 CS(=O)(=O)....
2 2WXL ic50 = 4.6 nM ZS4 C19 H21 F2 N7 O2 c1ccc2c(c1....
3 6TNR ic50 = 0.00000001 M NQ2 C25 H35 N3 O6 S CC(C)(C1CC....
4 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
5 6Q74 - HKN C22 H24 N4 O4 S Cc1nc(cn1C....
6 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
7 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
8 6ZAC - QDE C18 H24 N4 O4 S CN(C)Cc1cc....
9 6FTN ic50 = 200 nM E78 C20 H23 N3 O2 S Cc1cc(cc2c....
10 6TNS ic50 = 0.00000001 M NQ5 C25 H33 N3 O8 S COCCS(=O)(....
11 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
12 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
13 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
14 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
15 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
16 6Q73 - HKK C11 H13 Cl N2 O3 S CS(=O)(=O)....
17 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
18 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
19 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
20 6Q6Y - HKQ C17 H13 Cl N2 O2 S c1ccc(cc1)....
21 6ZAD - QDW C18 H22 N4 O4 S CN1CCS(=O)....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WXP ic50 = 3 nM GD9 C23 H27 N7 O3 S2 CS(=O)(=O)....
2 2WXL ic50 = 4.6 nM ZS4 C19 H21 F2 N7 O2 c1ccc2c(c1....
3 6TNR ic50 = 0.00000001 M NQ2 C25 H35 N3 O6 S CC(C)(C1CC....
4 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
5 6Q74 - HKN C22 H24 N4 O4 S Cc1nc(cn1C....
6 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
7 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
8 6ZAC - QDE C18 H24 N4 O4 S CN(C)Cc1cc....
9 6FTN ic50 = 200 nM E78 C20 H23 N3 O2 S Cc1cc(cc2c....
10 6TNS ic50 = 0.00000001 M NQ5 C25 H33 N3 O8 S COCCS(=O)(....
11 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
12 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
13 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
14 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
15 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
16 6Q73 - HKK C11 H13 Cl N2 O3 S CS(=O)(=O)....
17 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
18 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
19 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
20 6Q6Y - HKQ C17 H13 Cl N2 O2 S c1ccc(cc1)....
21 6ZAD - QDW C18 H22 N4 O4 S CN1CCS(=O)....
22 6EZ6 - C5Z C26 H30 N6 O4 CC(C)N1CCN....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WXP ic50 = 3 nM GD9 C23 H27 N7 O3 S2 CS(=O)(=O)....
2 2WXL ic50 = 4.6 nM ZS4 C19 H21 F2 N7 O2 c1ccc2c(c1....
3 6TNR ic50 = 0.00000001 M NQ2 C25 H35 N3 O6 S CC(C)(C1CC....
4 2WXO ic50 = 90 nM ZZP C22 H19 F N4 O4 S COC1=CC(=C....
5 6Q74 - HKN C22 H24 N4 O4 S Cc1nc(cn1C....
6 5T2B ic50 = 5 nM 74O C19 H18 N8 Cn1c(nc(n1....
7 2WXF ic50 = 180 nM 039 C21 H15 Cl N6 O2 S COc1ccccc1....
8 6ZAC - QDE C18 H24 N4 O4 S CN(C)Cc1cc....
9 6FTN ic50 = 200 nM E78 C20 H23 N3 O2 S Cc1cc(cc2c....
10 6TNS ic50 = 0.00000001 M NQ5 C25 H33 N3 O8 S COCCS(=O)(....
11 5NCZ ic50 = 0.79 nM 8TN C24 H25 N7 O S CC1=CSC2=C....
12 4XE0 ic50 = 19 nM 40L C22 H18 F N7 O CC[C@@H](C....
13 2X38 ic50 = 130 nM IC8 C22 H19 N7 O Cc1ccccc1N....
14 5AE9 Ki = 0.0794 nM OKO C24 H28 N6 O5 S C[C@@H]1CN....
15 5AE8 Ki = 0.126 nM VVX C26 H28 N6 O CC(C)N1CCN....
16 6Q73 - HKK C11 H13 Cl N2 O3 S CS(=O)(=O)....
17 5T2I ic50 = 2 nM 74J C20 H19 N9 O Cn1c(nc(n1....
18 2WXG ic50 = 0.7 nM ZZN C28 H22 F N7 O2 Cc1ccccc1N....
19 5NCY ic50 = 0.4 nM 8TK C21 H18 N6 O S CC1=CSC2=C....
20 6Q6Y - HKQ C17 H13 Cl N2 O2 S c1ccc(cc1)....
21 6ZAD - QDW C18 H22 N4 O4 S CN1CCS(=O)....
22 4FUL - 0VU C22 H23 N5 O3 S c1cc(cc(c1....
23 4ANW ic50 = 18 nM O92 C18 H14 Cl F2 N5 O3 S CNC(=O)c1c....
24 4WWP ic50 = 0.12 uM 3VE C22 H18 Cl N7 Cc1c(cccn1....
25 6AUD - BWY C25 H34 N6 O2 S CC(C)n1c(n....
26 4ANV ic50 = 441 nM 751 C28 H28 N4 O4 S COc1ccc(cc....
27 5JHB Kd = 873 nM 6K5 C18 H21 Cl F3 N7 O2 c1c(c(cnc1....
28 5G55 - 3QH C20 H18 N4 O Cc1ccc(cc1....
29 1E7V - LY2 C19 H17 N O3 c1ccc(cc1)....
30 2CHX - 090 C18 H16 N5 O3 COc1ccc2c(....
31 4WWO ic50 = 0.038 uM 3VD C22 H16 Cl F N6 C[C@@H](c1....
32 1E8Z - STU C28 H26 N4 O3 C[C@@]12[C....
33 3R7Q ic50 = 0.108 uM FAV C19 H14 Cl N O2 S CN(c1ccccc....
34 4GB9 - 0WR C28 H39 N9 O2 CC(C)(C1CC....
35 3ENE Ki = 0.57 uM NPZ C16 H13 N5 Cn1c2c(c(n....
36 3LJ3 ic50 = 43 nM WYE C22 H22 N4 O4 Cn1cc(c2c1....
37 2V4L ic50 = 1.5 uM ABJ C14 H15 N5 O CC(C)n1c2c....
38 6C1S Ki = 0.004 uM EFV C19 H16 N6 O3 COc1cc(cnc....
39 4HVB - 19P C24 H26 N6 O3 Cc1ccc(cn1....
40 1E8W - QUE C15 H10 O7 c1cc(c(cc1....
41 1E8X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
42 3ZVV ic50 = 915 uM XAZ C8 H10 N4 Cc1cc(n2c(....
43 6EZ6 - C5Z C26 H30 N6 O4 CC(C)N1CCN....
44 6PYS - P5J C27 H22 N6 O Cc1ncc(cn1....
45 5UBR - 85S C26 H30 N8 O2 CC(=O)N1CC....
46 5DXT Ki = 0.2 nM 5H5 C19 H22 N6 O3 C[C@@H](C(....
47 6GVF Ki = 28 nM FE5 C15 H15 N7 O CC(C)n1c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HKK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HKK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HKK; Similar ligands found: 176
No: Ligand Similarity coefficient
1 V2Z 0.9376
2 6NZ 0.9291
3 5KN 0.9281
4 CFK 0.9220
5 3C5 0.9213
6 UN3 0.9159
7 FX5 0.9121
8 LNN 0.9120
9 77X 0.9096
10 9XZ 0.9092
11 HHB 0.9087
12 ROL 0.9066
13 7G2 0.9062
14 E42 0.9053
15 D1G 0.9050
16 QR2 0.9049
17 SNJ 0.9026
18 7NU 0.9018
19 8HH 0.9011
20 AED 0.9010
21 XEZ 0.9009
22 K6N 0.9005
23 1AV 0.8995
24 K6B 0.8993
25 LRW 0.8990
26 69W 0.8985
27 WUB 0.8979
28 60L 0.8970
29 FZ6 0.8968
30 IK1 0.8968
31 5UH 0.8954
32 Q4G 0.8952
33 KM2 0.8948
34 IQQ 0.8947
35 JSX 0.8939
36 L3L 0.8936
37 L5D 0.8932
38 S1D 0.8926
39 KWB 0.8925
40 5F8 0.8915
41 1ER 0.8915
42 VKE 0.8902
43 2PW 0.8902
44 AE5 0.8898
45 VBC 0.8893
46 49P 0.8888
47 DDC 0.8888
48 3WL 0.8888
49 BN1 0.8887
50 0SX 0.8884
51 FDQ 0.8879
52 TR4 0.8878
53 P9I 0.8877
54 5FL 0.8874
55 AVA 0.8874
56 T1D 0.8869
57 362 0.8864
58 9KQ 0.8862
59 K8W 0.8857
60 57D 0.8857
61 5P3 0.8853
62 EVO 0.8852
63 KWQ 0.8851
64 D2G 0.8849
65 2GE 0.8847
66 NU3 0.8840
67 HA6 0.8833
68 5V5 0.8832
69 YEX 0.8830
70 29B 0.8829
71 4UB 0.8829
72 AQ1 0.8828
73 0LO 0.8820
74 36I 0.8820
75 AO6 0.8809
76 I46 0.8806
77 LF5 0.8801
78 IQ5 0.8792
79 56N 0.8792
80 RI2 0.8791
81 6TJ 0.8791
82 A04 0.8790
83 P4L 0.8790
84 LFQ 0.8789
85 GNJ 0.8789
86 U7E 0.8787
87 9K2 0.8785
88 GG5 0.8783
89 5B2 0.8775
90 SU9 0.8773
91 553 0.8770
92 9RM 0.8769
93 28B 0.8767
94 78P 0.8760
95 0H5 0.8759
96 8G6 0.8757
97 90J 0.8755
98 2NJ 0.8749
99 GUS 0.8745
100 5V6 0.8740
101 AJD 0.8739
102 692 0.8738
103 1TM 0.8738
104 8RK 0.8735
105 BTD 0.8729
106 6HW 0.8728
107 34L 0.8727
108 5TZ 0.8727
109 0FS 0.8726
110 S0K 0.8726
111 5C1 0.8725
112 VM1 0.8714
113 X8E 0.8710
114 PBG 0.8710
115 JF5 0.8708
116 25O 0.8707
117 761 0.8706
118 XEV 0.8706
119 U12 0.8701
120 AUV 0.8701
121 5F5 0.8698
122 FER 0.8696
123 KMP 0.8689
124 36Z 0.8688
125 GJK 0.8684
126 BU7 0.8682
127 Q2S 0.8678
128 4GP 0.8678
129 JHY 0.8677
130 U4J 0.8676
131 BHF 0.8674
132 CX4 0.8673
133 BQ5 0.8672
134 U5P 0.8672
135 1X8 0.8667
136 RDY 0.8667
137 DXK 0.8665
138 SNB 0.8665
139 NIR 0.8664
140 3CA 0.8662
141 AKD 0.8662
142 ID8 0.8658
143 6XC 0.8657
144 FUJ 0.8656
145 IR9 0.8652
146 RKY 0.8646
147 43G 0.8632
148 CWE 0.8632
149 ZO0 0.8631
150 KFN 0.8625
151 OX2 0.8619
152 SSY 0.8619
153 HH6 0.8613
154 BL7 0.8607
155 AZY 0.8605
156 EWG 0.8599
157 ELH 0.8596
158 ABJ 0.8595
159 N8Q 0.8593
160 KCH 0.8587
161 GQZ 0.8587
162 5NN 0.8584
163 LEL 0.8583
164 3GX 0.8580
165 MVJ 0.8580
166 ITP 0.8575
167 BJ4 0.8574
168 CR1 0.8573
169 CC6 0.8568
170 LJW 0.8562
171 TQ1 0.8560
172 NFZ 0.8559
173 5E1 0.8535
174 9CE 0.8526
175 C9Q 0.8525
176 TCR 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AE9; Ligand: OKO; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5ae9.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 6I3U H2E 33.8211
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