Receptor
PDB id Resolution Class Description Source Keywords
2AZR 2 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF PTP1B WITH BICYCLIC THIOPHENE INHIBITOR HOMO SAPIENS PROTEIN TYROSINE PHOSPHATASE HYDROLYASE BICYCLIC THIOPHENES HYDROLASE
Ref.: BICYCLIC AND TRICYCLIC THIOPHENES AS PROTEIN TYROSINE PHOSPHATASE 1B INHIBITORS. BIOORG.MED.CHEM. V. 14 2162 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
982 A:301;
Valid;
none;
Ki = 230 uM
253.231 C10 H7 N O5 S c1cc2...
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: 982; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 982 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 982; Similar ligands found: 125
No: Ligand Similarity coefficient
1 CLI 0.9456
2 A0O 0.9341
3 R8Y 0.9236
4 QVK 0.9191
5 GO1 0.9185
6 8RK 0.9161
7 F95 0.9151
8 EY7 0.9149
9 2T4 0.9149
10 GNV 0.9145
11 WUB 0.9135
12 AVR 0.9130
13 3E2 0.9122
14 BN1 0.9099
15 TWB 0.9085
16 57Q 0.9063
17 VKE 0.9052
18 JHY 0.9038
19 AO6 0.9032
20 P9I 0.9022
21 GNJ 0.9020
22 JTA 0.8983
23 XM5 0.8979
24 GNY 0.8957
25 QW5 0.8937
26 774 0.8937
27 EV3 0.8932
28 96R 0.8925
29 JAK 0.8920
30 JXK 0.8914
31 KED 0.8912
32 C8O 0.8911
33 X11 0.8907
34 692 0.8906
35 JYT 0.8901
36 761 0.8896
37 ST4 0.8884
38 MKY 0.8881
39 EV2 0.8875
40 NPL 0.8861
41 FUJ 0.8857
42 T6Z 0.8853
43 EYA 0.8853
44 XQK 0.8843
45 OAI 0.8837
46 5M8 0.8837
47 FXH 0.8829
48 P9T 0.8823
49 X0W 0.8817
50 9UG 0.8816
51 C1F 0.8815
52 OCZ 0.8798
53 L07 0.8795
54 NLA 0.8795
55 JYK 0.8794
56 7SX 0.8786
57 HNA 0.8785
58 GTV 0.8780
59 YKG 0.8779
60 BQ5 0.8774
61 EYM 0.8773
62 VYM 0.8766
63 34L 0.8752
64 ZO9 0.8749
65 1X8 0.8736
66 TXW 0.8729
67 CRZ 0.8724
68 S3P 0.8718
69 772 0.8717
70 AN1 0.8715
71 8HH 0.8715
72 GNR 0.8711
73 CSN 0.8706
74 CB1 0.8695
75 CG8 0.8694
76 JXW 0.8691
77 7M5 0.8689
78 QMS 0.8689
79 1YE 0.8689
80 M4B 0.8688
81 XG1 0.8687
82 9GW 0.8686
83 LP8 0.8686
84 L8J 0.8685
85 IQ5 0.8685
86 NBV 0.8684
87 7M2 0.8679
88 512 0.8678
89 JY2 0.8677
90 NWD 0.8672
91 LF5 0.8669
92 3RH 0.8658
93 2N0 0.8657
94 1M1 0.8656
95 5P3 0.8651
96 0Q2 0.8651
97 CPW 0.8649
98 4VS 0.8646
99 89J 0.8646
100 LQG 0.8641
101 9LI 0.8640
102 F2W 0.8639
103 0D1 0.8637
104 GT0 0.8632
105 TCR 0.8631
106 28S 0.8629
107 PVQ 0.8624
108 CGW 0.8619
109 PVK 0.8619
110 KWH 0.8617
111 5OF 0.8616
112 JXT 0.8613
113 4AV 0.8610
114 M3Q 0.8610
115 9XZ 0.8606
116 VAR 0.8596
117 GOH 0.8586
118 6WS 0.8583
119 OUB 0.8581
120 JAA 0.8577
121 9GT 0.8570
122 AH3 0.8569
123 MNX 0.8568
124 MC 0.8550
125 MUR 0.8539
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
APoc FAQ
Feedback