Receptor
PDB id Resolution Class Description Source Keywords
6YNB 1.72 Å EC: 2.7.11.11 CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN WITH SHORT-CHAIN FASUDIL-DERIVATIVE N-(2-AMINOETHYL)ISOQUINS ULFONAMIDE (SOAKED) CRICETULUS GRISEUS PHOSPHOTRANSFERASE SIGNALLING PATHWAYS GLYCOGEN METABOLISMSERINE/THREONINE KINASE TRANSFERASE
Ref.: TWO METHODS, ONE GOAL: STRUCTURAL DIFFERENCES BETWE COCRYSTALLIZATION AND CRYSTAL SOAKING TO DISCOVER L BINDING POSES. CHEMMEDCHEM 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IQU A:401;
 Valid;
 none;
 submit data
251.305 C11 H13 N3 O2 S c1cc2...
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
6YNC 1.4 Å EC: 2.7.11.11 CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN WITH THE METHYLATED FASUDIL-DERIVED FRAGMENT N-METHYLISOQUIS ULFONAMIDE (SOAKED) CRICETULUS GRISEUS PHOSPHOTRANSFERASE SIGNALLING PATHWAYS GLYCOGEN METABOLISMSERINE/THREONINE KINASE TRANSFERASE
Ref.: TWO METHODS, ONE GOAL: STRUCTURAL DIFFERENCES BETWE COCRYSTALLIZATION AND CRYSTAL SOAKING TO DISCOVER L BINDING POSES. CHEMMEDCHEM 2020
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6YQJ - 6TX C14 H20 N3 O2 S CCCN(CC[NH....
2 6YNA - M77 C14 H17 N3 O2 S c1cc2cnccc....
3 6YQI - 6TV C14 H19 N3 O2 S CCCNCCNS(=....
4 6YNB - IQU C11 H13 N3 O2 S c1cc2cnccc....
5 6YNC - 7CT C10 H10 N2 O2 S CNS(=O)(=O....
6 6YQK - 7KB C15 H19 N3 O2 S Cc1cncc2c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6YQJ - 6TX C14 H20 N3 O2 S CCCN(CC[NH....
2 6YNA - M77 C14 H17 N3 O2 S c1cc2cnccc....
3 6YQI - 6TV C14 H19 N3 O2 S CCCNCCNS(=....
4 6YNB - IQU C11 H13 N3 O2 S c1cc2cnccc....
5 6YNC - 7CT C10 H10 N2 O2 S CNS(=O)(=O....
6 6YQK - 7KB C15 H19 N3 O2 S Cc1cncc2c1....
50% Homology Family (129)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 110 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF ic50 = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS Ki = 6.3 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI ic50 = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH ic50 = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 168 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 6YNT - LRT C14 H18 N4 O2 S c1cc2c(ccn....
98 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
99 3NX8 - IPH C6 H6 O c1ccc(cc1)....
100 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
101 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
102 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
103 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
104 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
105 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
106 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
107 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
110 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
111 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
112 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
113 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
114 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
115 6YNR - O72 C8 H7 N3 c1cc2ccnc(....
116 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
117 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
118 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
119 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
120 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
121 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
122 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
123 4WB7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
124 6YQJ - 6TX C14 H20 N3 O2 S CCCN(CC[NH....
125 6YNA - M77 C14 H17 N3 O2 S c1cc2cnccc....
126 6YQI - 6TV C14 H19 N3 O2 S CCCNCCNS(=....
127 6YNB - IQU C11 H13 N3 O2 S c1cc2cnccc....
128 6YNC - 7CT C10 H10 N2 O2 S CNS(=O)(=O....
129 6YQK - 7KB C15 H19 N3 O2 S Cc1cncc2c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IQU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 IQU 1 1
2 IQS 0.719298 0.9
3 6TV 0.66129 0.84375
4 7CT 0.618182 0.77193
5 IQB 0.545455 0.857143
6 I5S 0.518987 0.771429
7 CKI 0.476923 0.932203
8 CQP 0.448276 0.706667
9 6TX 0.416667 0.787879
Similar Ligands (3D)
Ligand no: 1; Ligand: IQU; Similar ligands found: 61
No: Ligand Similarity coefficient
1 Q5M 0.9349
2 159 0.9257
3 M02 0.9149
4 CX4 0.9068
5 9E3 0.9052
6 HVE 0.9034
7 3AK 0.9020
8 2KU 0.9000
9 H35 0.8984
10 M77 0.8981
11 L21 0.8978
12 M01 0.8969
13 JXQ 0.8968
14 ZEA 0.8953
15 4A1 0.8942
16 ONZ 0.8936
17 AC2 0.8909
18 A4V 0.8882
19 JYK 0.8848
20 FUZ 0.8843
21 EXG 0.8843
22 IAG 0.8842
23 S8D 0.8826
24 6J9 0.8804
25 8GK 0.8786
26 MHK 0.8779
27 ZYW 0.8775
28 PYV 0.8772
29 NLA 0.8755
30 HHV 0.8753
31 3EB 0.8744
32 12R 0.8730
33 U8K 0.8726
34 HO6 0.8721
35 S0I 0.8721
36 LZ2 0.8715
37 7BX 0.8712
38 7KB 0.8710
39 D80 0.8682
40 327 0.8667
41 TRP 0.8663
42 8XL 0.8659
43 RK4 0.8655
44 TR7 0.8653
45 R9G 0.8648
46 IQP 0.8644
47 ZYV 0.8634
48 XG1 0.8632
49 EV3 0.8619
50 5NS 0.8618
51 G6P 0.8618
52 QTS 0.8617
53 TSR 0.8608
54 67X 0.8604
55 M3Q 0.8597
56 CC5 0.8569
57 PLP 0.8569
58 C09 0.8567
59 G30 0.8562
60 BC3 0.8561
61 TOM 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6YNC; Ligand: 7CT; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 6ync.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUC 5ID 3.96601
2 4JR7 GNP 24.9292
3 4UX9 ANP 29.1785
4 4UX9 ANP 29.1785
5 4UX9 ANP 29.1785
6 6G33 5ID 31.5634
7 6G33 5ID 31.5634
8 5HVJ ANP 32.0635
9 1O9U ADZ 32.5714
10 6VRF ADP 32.7759
11 6QF4 ADP 36.0856
12 4CFU 2WC 36.9637
13 4BCQ TJF 37.2093
14 3DLS ADP 37.9104
15 3DLS ADP 37.9104
16 3DLS ADP 37.9104
17 3DLS ADP 37.9104
18 3DLS ADP 37.9104
19 3DLS ADP 37.9104
20 3DLS ADP 37.9104
21 3KN5 ANP 40.9231
22 3KN5 ANP 40.9231
23 2V7O DRN 41.6667
24 3SRV S19 41.8773
25 3M2W L8I 43.8127
26 2VZ6 FEF 44.0895
27 2VZ6 FEF 44.0895
28 6QAV HVH 46.0714
29 6PJX SGV 46.1756
30 2VN9 GVD 46.5116
31 2ZV2 609 47.3154
32 4WNP 3RJ 47.3684
33 1PHK ATP 47.9866
34 5JZJ AN2 48.4848
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