Receptor
PDB id Resolution Class Description Source Keywords
2CM8 2.1 Å EC: 3.1.3.48 STRUCTURAL BASIS FOR INHIBITION OF PROTEIN TYROSINE PHOSPHAT ISOTHIAZOLIDINONE HETEROCYCLIC PHOSPHONATE MIMETICS HOMO SAPIENS HYDROLASE PHOSPHATASE ACETYLATION OXIDATION PROTEIN PHOSENDOPLASMIC RETICULUM POLYMORPHISM
Ref.: STRUCTURAL BASIS FOR INHIBITION OF PROTEIN-TYROSINE PHOSPHATASE 1B BY ISOTHIAZOLIDINONE HETEROCYCLIC PH MIMETICS. J.BIOL.CHEM. V. 281 32784 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F16 A:1299;
Valid;
none;
ic50 = 1350 nM
225.221 C9 H7 N O4 S c1cc(...
MG A:1300;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CNE 1.8 Å EC: 3.1.3.48 STRUCTURAL INSIGHTS INTO THE DESIGN OF NONPEPTIDIC ISOTHIAZO CONTAINING INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B HOMO SAPIENS POLYMORPHISM PHOSPHORYLATION PROTEIN PHOSPHATASE ENDOPLASRETICULUM OXIDATION HYDROLASE ACETYLATION PHOSPHATASE
Ref.: STRUCTURAL INSIGHTS INTO THE DESIGN OF NONPEPTIDIC ISOTHIAZOLIDINONE-CONTAINING INHIBITORS OF PROTEIN-PHOSPHATASE 1B. J.BIOL.CHEM. V. 281 38013 2006
Members (95)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1L8G - DBD C18 H14 N2 O9 S2 c1ccc2c(c1....
2 2CNI ic50 = 21 nM IZF C31 H34 Cl N3 O10 S2 COC(=O)c1c....
3 2F6Y ic50 = 134.8 uM ENT C16 H23 N3 O6 S CC(C)(C)OC....
4 2F6T Ki = 24 uM 1C2 C16 H23 N3 O6 S CC(C)(C)OC....
5 1NL9 - 989 C29 H31 N3 O7 CCCCCNC(=O....
6 2CM7 ic50 = 210 nM IZD C23 H26 N4 O6 S CC(=O)N[C@....
7 1C83 Ki = 14 uM OAI C11 H8 N2 O5 c1c[nH]c2c....
8 2AZR Ki = 230 uM 982 C10 H7 N O5 S c1cc2c(c(s....
9 1PH0 - 418 C34 H35 N3 O12 COC(=O)c1c....
10 1Q6N ic50 = 0.023 uM P90 C31 H25 F2 N4 O3 P S c1ccc(cc1)....
11 1Q6S ic50 = 12 nM 214 C38 H32 F2 N4 O6 P2 Cc1ccc2cc(....
12 1KAK ic50 = 26 uM FNP C12 H10 F4 O6 P2 c1cc(cc2c1....
13 2HB1 Ki = 160 uM 512 C7 H5 Br O5 S c1c(c(c(s1....
14 1PTV - PTR C9 H12 N O6 P c1cc(ccc1C....
15 1BZH Ki = 0.17 uM ASP ALA ASP GLU FLT LEU AEA n/a n/a
16 2CNE ic50 = 1.7 nM DFJ C28 H29 F4 N3 O9 P2 c1ccc(cc1)....
17 1XBO Ki = 0.92 uM IX1 C22 H19 N O8 COC(=O)c1c....
18 2F6Z ic50 = 4.8 uM UN5 C20 H24 N4 O8 S2 CNC(=O)[C@....
19 2CMA ic50 = 185 nM F20 C28 H28 N4 O6 S c1ccc(cc1)....
20 1PTY - PTR C9 H12 N O6 P c1cc(ccc1C....
21 1C88 Ki = 5.1 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
22 1ECV Ki = 14 uM 878 C9 H6 I N O5 c1cc(c(cc1....
23 2F6V ic50 = 37 uM SK2 C19 H21 N3 O6 S CNC(=O)[C@....
24 2CNF ic50 = 240 nM F32 C25 H21 N5 O3 S2 c1ccc2c(c1....
25 1ONZ - 968 C19 H13 N O6 c1ccc(c(c1....
26 2QBS Ki = 0.21 uM 024 C19 H20 Br N O5 S c1cc(cc(c1....
27 2VEV ic50 = 300 nM IZ2 C28 H25 F3 N4 O5 S2 c1ccc(cc1)....
28 4Y14 Ki = 40 nM C0A C12 H16 Br F2 N2 O6 P S CNC(=O)[C@....
29 1ONY - 588 C27 H32 N4 O9 S CCCCCNC(=O....
30 1NNY - 515 C40 H37 N3 O10 CC(=O)N[C@....
31 2ZN7 Ki = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
32 2VEU ic50 = 100 nM IZ1 C27 H23 F3 N4 O5 S2 c1ccc(cc1)....
33 1JF7 - TBH C31 H47 N3 O9 CCCCCN[C@@....
34 5KAD Kd = 37 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
35 5KA3 Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
36 3EAX Ki = 12 uM LZP C38 H34 N2 O8 c1ccc(cc1)....
37 1QXK Ki = 9 uM 429 C25 H30 N2 O10 CC(=O)N[C@....
38 2QBR Ki = 0.47 uM 910 C20 H16 Br N O5 S c1ccc(cc1)....
39 1T48 ic50 = 350 uM BB3 C19 H17 Br2 N O5 S CCc1c(c2cc....
40 1PYN Ki = 3.2 uM 941 C29 H36 N2 O12 CC(C)(C)OC....
41 2FJN ic50 = 39 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
42 2F71 ic50 = 2.5 uM UN7 C21 H23 N3 O7 S CNC(=O)[C@....
43 1Q6P ic50 = 3 nM 213 C34 H29 F2 N3 O6 P2 c1ccc(cc1)....
44 1WAX ic50 = 86 uM LO1 C9 H10 N2 O3 c1cc(ccc1C....
45 2CNH ic50 = 59 nM IZB C27 H27 N5 O6 S2 CN1CCOc2c1....
46 1Q6T ic50 = 5 nM 600 C43 H42 F2 N4 O7 P2 CC(C)C[C@@....
47 2VEX ic50 = 130 nM IZ4 C28 H29 F N4 O5 S2 c1ccc(cc1)....
48 1Q6J ic50 = 0.016 uM 335 C29 H25 F4 N3 O6 P2 c1ccc(cc1)....
49 3EB1 Ki = 16.3 uM LZQ C24 H21 N O4 c1ccc(cc1)....
50 1G7F Ki = 3.4 uM INZ C27 H33 N3 O9 CCCCCNC(=O....
51 2ZMM Ki = 25 nM 35B C21 H23 Br N2 O6 S CNC(=O)N(c....
52 1AAX - BPM C13 H14 O8 P2 c1cc(ccc1C....
53 1BZC Ki = 12 uM TPI C17 H17 F2 N2 O7 P c1cc(cc2c1....
54 2QBQ Ki = 0.036 uM 4B3 C23 H28 Br N O5 S CC1(CC(CC(....
55 5K9W Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
56 6B8Z - FRJ C26 H19 Br2 N3 O7 S3 CCc1c(c2cc....
57 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)N[C@....
58 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
59 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
60 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
61 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
62 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
63 5KAB - OTA C10 H10 N2 O5 S C1CNCc2c1c....
64 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
65 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
66 5T19 - 73U C16 H17 N3 O3 S Cc1ccc(cc1....
67 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
68 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
69 5KA1 Kd = 33 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
70 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
71 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
72 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
73 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
74 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
75 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
76 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
77 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
78 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
79 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
80 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
81 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
82 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
83 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
84 5KA7 Kd = 45 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
85 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
86 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
87 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
88 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
89 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
90 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
91 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
92 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
93 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
94 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
95 5KA9 Kd = 39 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
70% Homology Family (95)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1L8G - DBD C18 H14 N2 O9 S2 c1ccc2c(c1....
2 2CNI ic50 = 21 nM IZF C31 H34 Cl N3 O10 S2 COC(=O)c1c....
3 2F6Y ic50 = 134.8 uM ENT C16 H23 N3 O6 S CC(C)(C)OC....
4 2F6T Ki = 24 uM 1C2 C16 H23 N3 O6 S CC(C)(C)OC....
5 1NL9 - 989 C29 H31 N3 O7 CCCCCNC(=O....
6 2CM7 ic50 = 210 nM IZD C23 H26 N4 O6 S CC(=O)N[C@....
7 1C83 Ki = 14 uM OAI C11 H8 N2 O5 c1c[nH]c2c....
8 2AZR Ki = 230 uM 982 C10 H7 N O5 S c1cc2c(c(s....
9 1PH0 - 418 C34 H35 N3 O12 COC(=O)c1c....
10 1Q6N ic50 = 0.023 uM P90 C31 H25 F2 N4 O3 P S c1ccc(cc1)....
11 1Q6S ic50 = 12 nM 214 C38 H32 F2 N4 O6 P2 Cc1ccc2cc(....
12 1KAK ic50 = 26 uM FNP C12 H10 F4 O6 P2 c1cc(cc2c1....
13 2HB1 Ki = 160 uM 512 C7 H5 Br O5 S c1c(c(c(s1....
14 1PTV - PTR C9 H12 N O6 P c1cc(ccc1C....
15 1BZH Ki = 0.17 uM ASP ALA ASP GLU FLT LEU AEA n/a n/a
16 2CNE ic50 = 1.7 nM DFJ C28 H29 F4 N3 O9 P2 c1ccc(cc1)....
17 1XBO Ki = 0.92 uM IX1 C22 H19 N O8 COC(=O)c1c....
18 2F6Z ic50 = 4.8 uM UN5 C20 H24 N4 O8 S2 CNC(=O)[C@....
19 2CMA ic50 = 185 nM F20 C28 H28 N4 O6 S c1ccc(cc1)....
20 1PTY - PTR C9 H12 N O6 P c1cc(ccc1C....
21 1C88 Ki = 5.1 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
22 1ECV Ki = 14 uM 878 C9 H6 I N O5 c1cc(c(cc1....
23 2F6V ic50 = 37 uM SK2 C19 H21 N3 O6 S CNC(=O)[C@....
24 2CNF ic50 = 240 nM F32 C25 H21 N5 O3 S2 c1ccc2c(c1....
25 1ONZ - 968 C19 H13 N O6 c1ccc(c(c1....
26 2QBS Ki = 0.21 uM 024 C19 H20 Br N O5 S c1cc(cc(c1....
27 2VEV ic50 = 300 nM IZ2 C28 H25 F3 N4 O5 S2 c1ccc(cc1)....
28 4Y14 Ki = 40 nM C0A C12 H16 Br F2 N2 O6 P S CNC(=O)[C@....
29 1ONY - 588 C27 H32 N4 O9 S CCCCCNC(=O....
30 1NNY - 515 C40 H37 N3 O10 CC(=O)N[C@....
31 2ZN7 Ki = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
32 2VEU ic50 = 100 nM IZ1 C27 H23 F3 N4 O5 S2 c1ccc(cc1)....
33 1JF7 - TBH C31 H47 N3 O9 CCCCCN[C@@....
34 5KAD Kd = 37 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
35 5KA3 Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
36 3EAX Ki = 12 uM LZP C38 H34 N2 O8 c1ccc(cc1)....
37 1QXK Ki = 9 uM 429 C25 H30 N2 O10 CC(=O)N[C@....
38 2QBR Ki = 0.47 uM 910 C20 H16 Br N O5 S c1ccc(cc1)....
39 1T48 ic50 = 350 uM BB3 C19 H17 Br2 N O5 S CCc1c(c2cc....
40 1PYN Ki = 3.2 uM 941 C29 H36 N2 O12 CC(C)(C)OC....
41 2FJN ic50 = 39 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
42 2F71 ic50 = 2.5 uM UN7 C21 H23 N3 O7 S CNC(=O)[C@....
43 1Q6P ic50 = 3 nM 213 C34 H29 F2 N3 O6 P2 c1ccc(cc1)....
44 1WAX ic50 = 86 uM LO1 C9 H10 N2 O3 c1cc(ccc1C....
45 2CNH ic50 = 59 nM IZB C27 H27 N5 O6 S2 CN1CCOc2c1....
46 1Q6T ic50 = 5 nM 600 C43 H42 F2 N4 O7 P2 CC(C)C[C@@....
47 2VEX ic50 = 130 nM IZ4 C28 H29 F N4 O5 S2 c1ccc(cc1)....
48 1Q6J ic50 = 0.016 uM 335 C29 H25 F4 N3 O6 P2 c1ccc(cc1)....
49 3EB1 Ki = 16.3 uM LZQ C24 H21 N O4 c1ccc(cc1)....
50 1G7F Ki = 3.4 uM INZ C27 H33 N3 O9 CCCCCNC(=O....
51 2ZMM Ki = 25 nM 35B C21 H23 Br N2 O6 S CNC(=O)N(c....
52 1AAX - BPM C13 H14 O8 P2 c1cc(ccc1C....
53 1BZC Ki = 12 uM TPI C17 H17 F2 N2 O7 P c1cc(cc2c1....
54 2QBQ Ki = 0.036 uM 4B3 C23 H28 Br N O5 S CC1(CC(CC(....
55 5K9W Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
56 6B8Z - FRJ C26 H19 Br2 N3 O7 S3 CCc1c(c2cc....
57 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)N[C@....
58 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
59 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
60 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
61 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
62 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
63 5KAB - OTA C10 H10 N2 O5 S C1CNCc2c1c....
64 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
65 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
66 5T19 - 73U C16 H17 N3 O3 S Cc1ccc(cc1....
67 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
68 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
69 5KA1 Kd = 33 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
70 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
71 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
72 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
73 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
74 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
75 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
76 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
77 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
78 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
79 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
80 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
81 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
82 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
83 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
84 5KA7 Kd = 45 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
85 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
86 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
87 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
88 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
89 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
90 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
91 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
92 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
93 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
94 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
95 5KA9 Kd = 39 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
50% Homology Family (140)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1L8G - DBD C18 H14 N2 O9 S2 c1ccc2c(c1....
2 2CNI ic50 = 21 nM IZF C31 H34 Cl N3 O10 S2 COC(=O)c1c....
3 2F6Y ic50 = 134.8 uM ENT C16 H23 N3 O6 S CC(C)(C)OC....
4 2F6T Ki = 24 uM 1C2 C16 H23 N3 O6 S CC(C)(C)OC....
5 1NL9 - 989 C29 H31 N3 O7 CCCCCNC(=O....
6 2CM7 ic50 = 210 nM IZD C23 H26 N4 O6 S CC(=O)N[C@....
7 1C83 Ki = 14 uM OAI C11 H8 N2 O5 c1c[nH]c2c....
8 2AZR Ki = 230 uM 982 C10 H7 N O5 S c1cc2c(c(s....
9 1PH0 - 418 C34 H35 N3 O12 COC(=O)c1c....
10 1Q6N ic50 = 0.023 uM P90 C31 H25 F2 N4 O3 P S c1ccc(cc1)....
11 1Q6S ic50 = 12 nM 214 C38 H32 F2 N4 O6 P2 Cc1ccc2cc(....
12 1KAK ic50 = 26 uM FNP C12 H10 F4 O6 P2 c1cc(cc2c1....
13 2HB1 Ki = 160 uM 512 C7 H5 Br O5 S c1c(c(c(s1....
14 1PTV - PTR C9 H12 N O6 P c1cc(ccc1C....
15 1BZH Ki = 0.17 uM ASP ALA ASP GLU FLT LEU AEA n/a n/a
16 2CNE ic50 = 1.7 nM DFJ C28 H29 F4 N3 O9 P2 c1ccc(cc1)....
17 1XBO Ki = 0.92 uM IX1 C22 H19 N O8 COC(=O)c1c....
18 2F6Z ic50 = 4.8 uM UN5 C20 H24 N4 O8 S2 CNC(=O)[C@....
19 2CMA ic50 = 185 nM F20 C28 H28 N4 O6 S c1ccc(cc1)....
20 1PTY - PTR C9 H12 N O6 P c1cc(ccc1C....
21 1C88 Ki = 5.1 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
22 1ECV Ki = 14 uM 878 C9 H6 I N O5 c1cc(c(cc1....
23 2F6V ic50 = 37 uM SK2 C19 H21 N3 O6 S CNC(=O)[C@....
24 2CNF ic50 = 240 nM F32 C25 H21 N5 O3 S2 c1ccc2c(c1....
25 1ONZ - 968 C19 H13 N O6 c1ccc(c(c1....
26 2QBS Ki = 0.21 uM 024 C19 H20 Br N O5 S c1cc(cc(c1....
27 2VEV ic50 = 300 nM IZ2 C28 H25 F3 N4 O5 S2 c1ccc(cc1)....
28 4Y14 Ki = 40 nM C0A C12 H16 Br F2 N2 O6 P S CNC(=O)[C@....
29 1ONY - 588 C27 H32 N4 O9 S CCCCCNC(=O....
30 1NNY - 515 C40 H37 N3 O10 CC(=O)N[C@....
31 2ZN7 Ki = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
32 2VEU ic50 = 100 nM IZ1 C27 H23 F3 N4 O5 S2 c1ccc(cc1)....
33 1JF7 - TBH C31 H47 N3 O9 CCCCCN[C@@....
34 5KAD Kd = 37 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
35 5KA3 Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
36 3EAX Ki = 12 uM LZP C38 H34 N2 O8 c1ccc(cc1)....
37 1QXK Ki = 9 uM 429 C25 H30 N2 O10 CC(=O)N[C@....
38 2QBR Ki = 0.47 uM 910 C20 H16 Br N O5 S c1ccc(cc1)....
39 1T48 ic50 = 350 uM BB3 C19 H17 Br2 N O5 S CCc1c(c2cc....
40 1PYN Ki = 3.2 uM 941 C29 H36 N2 O12 CC(C)(C)OC....
41 2FJN ic50 = 39 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
42 2F71 ic50 = 2.5 uM UN7 C21 H23 N3 O7 S CNC(=O)[C@....
43 1Q6P ic50 = 3 nM 213 C34 H29 F2 N3 O6 P2 c1ccc(cc1)....
44 1WAX ic50 = 86 uM LO1 C9 H10 N2 O3 c1cc(ccc1C....
45 2CNH ic50 = 59 nM IZB C27 H27 N5 O6 S2 CN1CCOc2c1....
46 1Q6T ic50 = 5 nM 600 C43 H42 F2 N4 O7 P2 CC(C)C[C@@....
47 2VEX ic50 = 130 nM IZ4 C28 H29 F N4 O5 S2 c1ccc(cc1)....
48 1Q6J ic50 = 0.016 uM 335 C29 H25 F4 N3 O6 P2 c1ccc(cc1)....
49 3EB1 Ki = 16.3 uM LZQ C24 H21 N O4 c1ccc(cc1)....
50 1G7F Ki = 3.4 uM INZ C27 H33 N3 O9 CCCCCNC(=O....
51 2ZMM Ki = 25 nM 35B C21 H23 Br N2 O6 S CNC(=O)N(c....
52 1AAX - BPM C13 H14 O8 P2 c1cc(ccc1C....
53 1BZC Ki = 12 uM TPI C17 H17 F2 N2 O7 P c1cc(cc2c1....
54 2QBQ Ki = 0.036 uM 4B3 C23 H28 Br N O5 S CC1(CC(CC(....
55 5K9W Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
56 6B8Z - FRJ C26 H19 Br2 N3 O7 S3 CCc1c(c2cc....
57 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)N[C@....
58 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
59 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
60 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
61 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
62 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
63 5KAB - OTA C10 H10 N2 O5 S C1CNCc2c1c....
64 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
65 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
66 5T19 - 73U C16 H17 N3 O3 S Cc1ccc(cc1....
67 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
68 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
69 5KA1 Kd = 33 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
70 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
71 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
72 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
73 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
74 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
75 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
76 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
77 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
78 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
79 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
80 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
81 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
82 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
83 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
84 5KA7 Kd = 45 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
85 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
86 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
87 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
88 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
89 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
90 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
91 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
92 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
93 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
94 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
95 5KA9 Kd = 39 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
96 4GE6 Ki = 34 nM B26 C42 H45 Br F2 I N6 O11 P Cc1cc(ccc1....
97 4GE5 ic50 = 0.27 uM A89 C30 H31 Br F2 I N4 O7 P Cc1cc(ccc1....
98 4GE2 ic50 = 0.9 uM 75A C24 H28 F2 I N4 O7 P CC(=O)N[C@....
99 3D44 - LEU ASP GLU PTR VAL ALA THR ARG n/a n/a
100 3D42 - LEU THR GLU PTR VAL ALA THR ARG n/a n/a
101 3O5X ic50 = 5.5 uM JZG C33 H27 N5 O4 Cn1c2cc(c(....
102 4RDD ic50 = 16.8 uM 3LU C21 H22 N3 O8 S2 c1ccc(cc1)....
103 4RH5 Kd = 127.3 nM PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
104 6BMU - DZV C23 H17 Cl N4 O3 COc1cccc(c....
105 6BMX - DYV C29 H24 Cl N5 O6 COc1cccc(c....
106 6MDD ic50 = 47 uM JE7 C12 H8 Cl2 N4 S c1cc(c(c(c....
107 6BMV - DZS C23 H15 Cl N4 O4 c1ccc(c(c1....
108 6MD9 - JEJ C22 H20 Cl N3 O2 CN1C(=Cc2c....
109 6BN5 - DZJ C17 H11 Cl N2 O2 S c1ccc(cc1)....
110 6BMY - DYV C29 H24 Cl N5 O6 COc1cccc(c....
111 6MDC ic50 = 0.036 uM JEA C23 H29 Cl N8 O2 C[C@H]1[C@....
112 5EHR Kd = 73 nM 5OD C16 H19 Cl2 N5 CC1(CCN(CC....
113 6MD7 ic50 = 0.181 uM JE1 C17 H20 F3 N5 O S CC1(CCN(CC....
114 6BMW - DZS C23 H15 Cl N4 O4 c1ccc(c(c1....
115 6BMR - DZV C23 H17 Cl N4 O3 COc1cccc(c....
116 6CMR - 5OD C16 H19 Cl2 N5 CC1(CCN(CC....
117 6MDA - JED C20 H14 Br N3 O2 Cc1ccc(cc1....
118 7JVN ic50 = 0.029 uM VKP C16 H19 Cl2 N5 S CC1(CCN(CC....
119 6MDB ic50 = 0.064 uM JE4 C18 H20 Cl2 N6 O CC1(CCN(CC....
120 5EHP ic50 = 12 uM 5OA C16 H19 Cl2 N5 C[C@@H]1CN....
121 7JVM ic50 = 0.011 uM VKS C18 H24 Cl N7 O S C[C@H]1[C@....
122 3QCH ic50 = 3.3 uM NX2 C13 H11 Cl2 N O3 S3 CS(=O)(=O)....
123 3QCI ic50 = 3.8 uM NX3 C18 H14 Cl2 N2 O3 S3 c1cc(cc(c1....
124 3QCJ ic50 = 0.5 uM NX4 C20 H15 Cl2 N O6 S3 COc1ccc(cc....
125 3QCL ic50 = 4 uM NXV C18 H14 Cl2 O3 S c1cc(c(cc1....
126 3QCE Ki = 2.5 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
127 3QCM - NXW C27 H25 Cl2 N3 O3 S CNCCNCC(=O....
128 3QCF Ki = 2.5 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
129 3QCG - NX1 C12 H8 Br Cl O2 S2 c1cc(c(cc1....
130 3QCK ic50 = 5.8 uM NX5 C14 H10 Cl2 O2 S c1ccc(c(c1....
131 5OVX Kd = 31.4 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
132 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
133 5OW1 Kd = 70.4 uM AY8 C19 H21 F2 O4 P c1cc(cc(c1....
134 4J51 ic50 = 0.259 uM N75 C28 H20 Cl N O6 c1cc(cc(c1....
135 2I5X - UA5 C8 H11 N O3 S CCc1ccc(cc....
136 2I4H - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
137 2H02 ic50 = 0.32 uM 2UN C19 H21 N O7 S COC(=O)C(C....
138 2I4G - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
139 2H04 ic50 = 0.07 uM 4UN C21 H21 N5 O5 S Cc1nc(no1)....
140 2H03 ic50 = 0.09 uM 3UN C21 H32 N2 O9 S CCOC(=O)C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F16; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 F16 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: F16; Similar ligands found: 195
No: Ligand Similarity coefficient
1 T2D 0.9410
2 CK2 0.9384
3 79W 0.9299
4 B2Y 0.9268
5 1A7 0.9248
6 7QS 0.9232
7 TT4 0.9221
8 CK1 0.9210
9 BP3 0.9197
10 7UZ 0.9163
11 X11 0.9159
12 2B4 0.9158
13 W29 0.9142
14 WOE 0.9124
15 46P 0.9106
16 6HX 0.9099
17 JRB 0.9097
18 XDK 0.9096
19 NCT 0.9081
20 A7K 0.9080
21 R20 0.9075
22 BNL 0.9073
23 6HO 0.9068
24 D3G 0.9065
25 HNL 0.9053
26 9UL 0.9044
27 L5V 0.9031
28 K80 0.9029
29 EAJ 0.9023
30 CH9 0.9013
31 QUS 0.8996
32 VM1 0.8995
33 HJH 0.8989
34 BPY 0.8984
35 TI7 0.8983
36 M1Z 0.8979
37 HX4 0.8973
38 JF6 0.8971
39 9W5 0.8970
40 GVG 0.8966
41 AUV 0.8959
42 L13 0.8959
43 BZE 0.8957
44 PJW 0.8948
45 HFA 0.8944
46 6J9 0.8943
47 DUR 0.8929
48 WVV 0.8927
49 HNH 0.8926
50 DHZ 0.8924
51 LL1 0.8921
52 DNB 0.8918
53 B21 0.8917
54 9B3 0.8912
55 0NX 0.8911
56 L5D 0.8911
57 5JT 0.8902
58 AVI 0.8901
59 1L5 0.8900
60 MPV 0.8899
61 F01 0.8899
62 JGB 0.8899
63 IQQ 0.8896
64 B2T 0.8885
65 7QD 0.8881
66 AWE 0.8881
67 PHE 0.8876
68 C0H 0.8873
69 X6P 0.8872
70 BZS 0.8869
71 BTM 0.8869
72 7VP 0.8868
73 KCH 0.8866
74 B4O 0.8864
75 GFE 0.8860
76 HNK 0.8856
77 CTN 0.8853
78 BBY 0.8850
79 X48 0.8850
80 92G 0.8847
81 5VL 0.8846
82 MOK 0.8844
83 1WC 0.8844
84 SV4 0.8840
85 DCZ 0.8840
86 DTR 0.8839
87 URI 0.8839
88 BPS 0.8837
89 ING 0.8833
90 THM 0.8832
91 AOT 0.8832
92 61O 0.8831
93 KYN 0.8830
94 MXD 0.8830
95 363 0.8826
96 DC5 0.8825
97 2JM 0.8823
98 F69 0.8821
99 SY4 0.8811
100 BP6 0.8807
101 FCD 0.8806
102 SQP 0.8803
103 28A 0.8797
104 PQT 0.8797
105 1SF 0.8796
106 M3E 0.8794
107 U2Z 0.8794
108 NFA 0.8785
109 DPN 0.8784
110 TCC 0.8782
111 4G2 0.8777
112 G14 0.8777
113 JWS 0.8776
114 YOF 0.8774
115 CCV 0.8772
116 MJ5 0.8768
117 DAH 0.8767
118 23N 0.8764
119 ACE PHE 0.8762
120 S2P 0.8762
121 1ZC 0.8759
122 2GD 0.8757
123 RLG 0.8755
124 A9P 0.8753
125 3CR 0.8752
126 IYR 0.8751
127 BCK 0.8750
128 MPK 0.8750
129 C53 0.8747
130 FTV 0.8743
131 ALE 0.8742
132 IA2 0.8739
133 TRP 0.8738
134 CH8 0.8735
135 5AE 0.8733
136 4LV 0.8732
137 49O 0.8730
138 NIY 0.8729
139 NZ3 0.8724
140 9FH 0.8723
141 II4 0.8712
142 2D2 0.8711
143 1Z6 0.8710
144 1KN 0.8708
145 1XA 0.8706
146 TB8 0.8706
147 977 0.8706
148 PF1 0.8704
149 2F6 0.8704
150 88R 0.8701
151 5BT 0.8696
152 50C 0.8695
153 KTJ 0.8694
154 GZ2 0.8691
155 5MD 0.8690
156 FPL 0.8689
157 GNW 0.8689
158 NZ2 0.8688
159 KJM 0.8686
160 61M 0.8683
161 PZ8 0.8677
162 AVA 0.8670
163 ID2 0.8664
164 1Z8 0.8664
165 3YQ 0.8661
166 H70 0.8659
167 JF8 0.8657
168 PIR 0.8652
169 3B4 0.8643
170 XDE 0.8641
171 MMS 0.8635
172 4PN 0.8632
173 Q06 0.8623
174 HF2 0.8623
175 ACE TRP 0.8620
176 PBQ 0.8610
177 3NF 0.8607
178 ZZA 0.8603
179 EAT 0.8601
180 4FF 0.8596
181 0GA 0.8593
182 1ER 0.8592
183 TCL 0.8591
184 D2G 0.8587
185 A9O 0.8584
186 89J 0.8578
187 TZM 0.8577
188 ODK 0.8566
189 2LT 0.8556
190 5E5 0.8551
191 S2T 0.8535
192 ID8 0.8533
193 9CE 0.8527
194 3VQ 0.8527
195 FB4 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CNE; Ligand: DFJ; 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: 2cne.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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