Receptor
PDB id Resolution Class Description Source Keywords
1GFY 2.13 Å EC: 3.1.3.48 RESIDUE 259 IS A KEY DETERMINANT OF SUBSTRATE SPECIFICITY OF TYROSINE PHOSPHATASE 1B AND ALPHA HOMO SAPIENS HYDROLASE
Ref.: RESIDUE 259 IS A KEY DETERMINANT OF SUBSTRATE SPECI PROTEIN-TYROSINE PHOSPHATASES 1B AND ALPHA. J.BIOL.CHEM. V. 275 18201 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COL A:301;
Valid;
none;
submit data
287.312 C10 H9 N O5 S2 C1CSC...
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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: COL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 COL 1 1
2 OPA 0.542373 0.942308
3 OTA 0.483871 0.890909
Similar Ligands (3D)
Ligand no: 1; Ligand: COL; Similar ligands found: 149
No: Ligand Similarity coefficient
1 AXX 0.9556
2 OAI 0.9428
3 F40 0.9302
4 761 0.9299
5 RGK 0.9246
6 878 0.9210
7 EAE 0.9197
8 1V3 0.9181
9 IQZ 0.9155
10 5NN 0.9154
11 DX7 0.9117
12 A73 0.9106
13 DFL 0.9102
14 NIF 0.9097
15 20D 0.9096
16 1V4 0.9089
17 2GQ 0.9087
18 P9I 0.9079
19 1V1 0.9078
20 NKI 0.9070
21 5V7 0.9064
22 KMP 0.9057
23 WLH 0.9040
24 3WL 0.9039
25 CUE 0.9031
26 RB2 0.9029
27 VUP 0.9014
28 3GX 0.9010
29 6DQ 0.9009
30 DX2 0.9005
31 9CE 0.8985
32 Z21 0.8983
33 Q0K 0.8978
34 P4L 0.8963
35 TCR 0.8963
36 LIG 0.8950
37 M3W 0.8949
38 ALH 0.8945
39 7M2 0.8932
40 39Z 0.8930
41 YE7 0.8920
42 DXK 0.8913
43 7M5 0.8910
44 H2W 0.8910
45 FSE 0.8899
46 BA5 0.8897
47 CHQ 0.8893
48 W8L 0.8891
49 52F 0.8890
50 EQU 0.8881
51 25F 0.8879
52 YZ9 0.8875
53 NRA 0.8868
54 CDJ 0.8857
55 8MO 0.8855
56 E9L 0.8848
57 5SB 0.8846
58 VT3 0.8843
59 EES 0.8840
60 II4 0.8839
61 ZO9 0.8837
62 LI7 0.8835
63 X2M 0.8828
64 EST 0.8828
65 M3F 0.8825
66 DDC 0.8822
67 PK3 0.8820
68 7L4 0.8819
69 E1K 0.8818
70 3Y7 0.8809
71 3F4 0.8809
72 1YL 0.8803
73 PIQ 0.8800
74 PLP 0.8794
75 EI1 0.8789
76 34L 0.8779
77 2AN 0.8777
78 AJD 0.8773
79 3C3 0.8773
80 CKA 0.8770
81 SZ5 0.8764
82 NYJ 0.8751
83 TRU 0.8748
84 2JK 0.8745
85 6JO 0.8742
86 B61 0.8738
87 5OR 0.8733
88 2MQ 0.8731
89 PMP 0.8727
90 JTF 0.8727
91 8SK 0.8726
92 DRG 0.8722
93 SU9 0.8718
94 0FR 0.8716
95 DNA 0.8716
96 1FE 0.8708
97 5XL 0.8707
98 C4E 0.8707
99 CX6 0.8705
100 B56 0.8703
101 372 0.8698
102 9TF 0.8695
103 THA 0.8694
104 1DR 0.8691
105 HH6 0.8690
106 GT1 0.8689
107 3UG 0.8686
108 M78 0.8684
109 Q5M 0.8684
110 57D 0.8682
111 108 0.8681
112 9OF 0.8677
113 F5C 0.8676
114 2K8 0.8668
115 LFN 0.8664
116 J38 0.8661
117 RVE 0.8659
118 LFQ 0.8657
119 H4B 0.8649
120 2T6 0.8647
121 NOM 0.8642
122 ESR 0.8637
123 GNV 0.8635
124 19E 0.8630
125 JCZ 0.8620
126 EV2 0.8608
127 4KL 0.8600
128 5E5 0.8596
129 X04 0.8593
130 2P3 0.8582
131 NWD 0.8581
132 NPL 0.8579
133 DK1 0.8578
134 0DF 0.8578
135 H5B 0.8578
136 5SJ 0.8575
137 9UL 0.8573
138 3JC 0.8571
139 5P3 0.8571
140 ADL 0.8562
141 SJK 0.8550
142 JY2 0.8545
143 AIQ 0.8542
144 CC6 0.8541
145 Q8G 0.8540
146 OAL 0.8539
147 LR2 0.8537
148 2QU 0.8529
149 KYA 0.8506
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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