Receptor
PDB id Resolution Class Description Source Keywords
3I7Z 2.3 Å EC: 3.1.3.48 PROTEIN TYROSINE PHOSPHATASE 1B - TRANSITION STATE ANALOG FO FIRST CATALYTIC STEP HOMO SAPIENS HYDROLASE P-LOOP WPD-LOOP PROTEIN PHOSPHATASE EGFR RECEPVANADATE ACETYLATION ENDOPLASMIC RETICULUM MEMBRANE OXIPHOSPHOPROTEIN POLYMORPHISM
Ref.: INSIGHTS INTO THE REACTION OF PROTEIN-TYROSINE PHOS 1B: CRYSTAL STRUCTURES FOR TRANSITION STATE ANALOGS CATALYTIC STEPS. J.BIOL.CHEM. V. 285 15874 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP ALA ASP GLU TYR LEU B:988;
Valid;
none;
submit data
721.697 n/a O=C([...
GOL A:324;
A:325;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TRS A:323;
B:323;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
VO4 A:322;
Invalid;
none;
submit data
114.939 O4 V [O-][...
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 (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 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 = 6.9 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 = 1300 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 Kd = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
32 2VEU ic50 = 2900 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 = 7 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 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 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)N[C@....
57 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
58 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
59 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
60 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
61 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
62 5KAB - OTA C10 H10 N2 O5 S C1CNCc2c1c....
63 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
64 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
65 5T19 - 73U C16 H17 N3 O3 S Cc1ccc(cc1....
66 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
67 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
68 5KA1 Kd = 33 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
69 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
70 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
71 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
72 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
73 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
74 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
75 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
76 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
77 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
78 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
79 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
80 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
81 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
82 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
83 5KA7 Kd = 45 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
84 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
85 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
86 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
87 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
88 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
89 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
90 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
91 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
92 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
93 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
94 5KA9 Kd = 39 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
70% Homology Family (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 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 = 6.9 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 = 1300 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 Kd = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
32 2VEU ic50 = 2900 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 = 7 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 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 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)N[C@....
57 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
58 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
59 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
60 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
61 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
62 5KAB - OTA C10 H10 N2 O5 S C1CNCc2c1c....
63 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
64 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
65 5T19 - 73U C16 H17 N3 O3 S Cc1ccc(cc1....
66 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
67 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
68 5KA1 Kd = 33 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
69 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
70 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
71 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
72 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
73 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
74 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
75 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
76 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
77 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
78 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
79 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
80 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
81 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
82 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
83 5KA7 Kd = 45 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
84 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
85 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
86 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
87 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
88 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
89 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
90 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
91 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
92 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
93 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
94 5KA9 Kd = 39 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
50% Homology Family (122)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 = 6.9 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 = 1300 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 Kd = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
32 2VEU ic50 = 2900 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 = 7 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 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 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)N[C@....
57 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
58 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
59 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
60 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
61 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
62 5KAB - OTA C10 H10 N2 O5 S C1CNCc2c1c....
63 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
64 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
65 5T19 - 73U C16 H17 N3 O3 S Cc1ccc(cc1....
66 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
67 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
68 5KA1 Kd = 33 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
69 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
70 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
71 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
72 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
73 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
74 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
75 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
76 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
77 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
78 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
79 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
80 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
81 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
82 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
83 5KA7 Kd = 45 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
84 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
85 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
86 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
87 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
88 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
89 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
90 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
91 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
92 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
93 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
94 5KA9 Kd = 39 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
95 4GE6 ic50 = 75 nM B26 C42 H45 Br F2 I N6 O11 P Cc1cc(ccc1....
96 4GE5 ic50 = 0.27 uM A89 C30 H31 Br F2 I N4 O7 P Cc1cc(ccc1....
97 4GE2 ic50 = 0.9 uM 75A C24 H28 F2 I N4 O7 P CC(=O)N[C@....
98 3D44 - LEU ASP GLU PTR VAL ALA THR ARG n/a n/a
99 3D42 - LEU THR GLU PTR VAL ALA THR ARG n/a n/a
100 3O5X ic50 = 5.5 uM JZG C33 H27 N5 O4 Cn1c2cc(c(....
101 4RDD ic50 = 16.8 uM 3LU C21 H22 N3 O8 S2 c1ccc(cc1)....
102 4RH9 - PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
103 4RH5 Kd = 127.3 nM PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
104 3QCH ic50 = 3.3 uM NX2 C13 H11 Cl2 N O3 S3 CS(=O)(=O)....
105 3QCI ic50 = 3.8 uM NX3 C18 H14 Cl2 N2 O3 S3 c1cc(cc(c1....
106 3QCJ ic50 = 0.5 uM NX4 C20 H15 Cl2 N O6 S3 COc1ccc(cc....
107 3QCL ic50 = 4 uM NXV C18 H14 Cl2 O3 S c1cc(c(cc1....
108 3QCE ic50 = 6.6 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
109 3QCM - NXW C27 H25 Cl2 N3 O3 S CNCCNCC(=O....
110 3QCF ic50 = 6.6 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
111 3QCG - NX1 C12 H8 Br Cl O2 S2 c1cc(c(cc1....
112 3QCK ic50 = 5.8 uM NX5 C14 H10 Cl2 O2 S c1ccc(c(c1....
113 5EHR Kd = 73 nM 5OD C16 H19 Cl2 N5 CC1(CCN(CC....
114 5EHP ic50 = 12 uM 5OA C16 H19 Cl2 N5 C[C@@H]1CN....
115 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
116 4J51 ic50 = 259 nM N75 C28 H20 Cl N O6 c1cc(cc(c1....
117 2I5X - UA5 C8 H11 N O3 S CCc1ccc(cc....
118 2I4H - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
119 2H02 ic50 = 0.32 uM 2UN C19 H21 N O7 S COC(=O)C(C....
120 2I4G - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
121 2H04 ic50 = 0.07 uM 4UN C21 H21 N5 O5 S Cc1nc(no1)....
122 2H03 ic50 = 0.09 uM 3UN C21 H32 N2 O9 S CCOC(=O)C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASP ALA ASP GLU TYR LEU; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ALA ASP GLU TYR LEU 1 1
2 ACE ASP ALA ASP GLU FTY LEU NH2 0.660194 0.740741
3 GLU LEU ASP LYS TYR ALA SER 0.628571 0.862745
4 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.610619 0.862745
5 SER ASP TYR GLN ARG LEU 0.607843 0.781818
6 ASP PHE GLU ASP TYR GLU PHE ASP 0.606061 0.851064
7 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.579832 0.745763
8 SER GLN TYR TYR TYR ASN SER LEU 0.578431 0.830189
9 ACE ILE TYR GLU SER LEU 0.574257 0.86
10 ASP ASP LEU TYR GLY 0.572917 0.895833
11 ASP GLU LEU GLU ILE LYS ALA TYR 0.570175 0.86
12 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.567568 0.830189
13 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.564356 0.913043
14 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.558333 0.77193
15 THR ASN GLU TYR TYR VAL 0.556701 0.875
16 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.548673 0.803922
17 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.540984 0.830189
18 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.537815 0.86
19 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.535433 0.684211
20 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.530973 0.811321
21 THR ASN GLU PHE TYR PHE 0.53 0.8125
22 ASP SEP TYR GLU VAL LEU ASP LEU 0.528455 0.8
23 TYR ASP GLN ILE LEU 0.528302 0.934783
24 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.525424 0.803922
25 LEU ALA ILE TYR SER 0.524272 0.816327
26 THR ASN GLU TYR LYS VAL 0.518868 0.84
27 THR ASN GLU PHE TYR ALA 0.518519 0.84
28 GLU GLU GLN GLU GLU TYR 0.516854 0.844444
29 GLU ASN LEU TYR PHE GLN 0.513761 0.86
30 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.513761 0.875
31 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.51145 0.677419
32 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.509804 0.886364
33 THR PRO ASP TYR PHE LEU 0.509259 0.781818
34 ASP ALA ASP GLU FTY LEU NH2 0.504762 0.722222
35 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.504274 0.696429
36 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.504132 0.814815
37 ALA ARG THR GLU LEU TYR ARG SER LEU 0.504132 0.745763
38 CYS THR GLU LEU LYS LEU SER ASP TYR 0.5 0.830189
39 THR ASN GLU PHE ALA PHE 0.5 0.729167
40 SER LEU TYR ASN THR ILE ALA THR LEU 0.5 0.826923
41 SER LEU TYR LEU THR VAL ALA THR LEU 0.5 0.836735
42 GLY ASN TYR SER PHE TYR ALA LEU 0.5 0.763636
43 GLU ASN GLN LYS GLU TYR PHE PHE 0.495495 0.735849
44 GLY GLY LYS LYS LYS TYR LYS LEU 0.495238 0.823529
45 ASP GLU THR ASN LEU 0.494949 0.8125
46 SER LEU TYR ASN THR VAL ALA THR LEU 0.491379 0.823529
47 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.488189 0.694915
48 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.488 0.754386
49 SER ILE ILE ASN PHE GLU LYS LEU 0.487395 0.727273
50 SER LEU TYR ASN VAL VAL ALA THR LEU 0.487179 0.823529
51 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.487179 0.677966
52 GLY GLY LYS LYS LYS TYR GLN LEU 0.486486 0.807692
53 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.485294 0.721311
54 GLU ASP LEU 0.482353 0.795455
55 SER SER ARG LYS GLU TYR TYR ALA 0.481818 0.677966
56 PHE LEU ALA TYR LYS 0.481818 0.82
57 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.481752 0.68254
58 ASP PHE GLU GLU ILE 0.480392 0.804348
59 ALA THR ALA ALA ALA THR GLU ALA TYR 0.476636 0.913043
60 GLU ILE ILE ASN PHE GLU LYS LEU 0.475 0.716981
61 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.472868 0.785714
62 SER GLU ILE GLU PHE ALA ARG LEU 0.467742 0.661017
63 GLU LEU ASP HOX TRP ALA SER 0.464567 0.694915
64 ACE VAL PHE PHE ALA GLU ASP NH2 0.462963 0.804348
65 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.462687 0.671875
66 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.462264 0.8125
67 GLU VAL TYR GLU SER 0.462264 0.854167
68 THR TYR LYS PHE PHE GLU GLN 0.460177 0.740741
69 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.460177 0.740741
70 TYR GLN SER LYS LEU 0.458716 0.811321
71 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.457143 0.728814
72 SER SER ILE GLU PHE ALA ARG LEU 0.456693 0.677966
73 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.454545 0.823529
74 GLU LEU ARG ARG LYS MET MET TYR MET 0.454545 0.704918
75 LEU ASP GLU PTR VAL ALA THR ARG 0.453704 0.807692
76 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.452174 0.78
77 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.452055 0.632353
78 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.449612 0.655172
79 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.448529 0.763636
80 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.448276 0.711864
81 GLY GLY LYS LYS ARG TYR LYS LEU 0.448276 0.724138
82 GLY GLY LYS LYS LYS TYR ARG LEU 0.448276 0.724138
83 GLY GLY ARG LYS LYS TYR LYS LEU 0.448276 0.724138
84 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.44697 0.785714
85 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.44697 0.625
86 SER GLN ASN TYR 0.445545 0.784314
87 ACE PRO ASP PTR GLU ASN LEU 0.444444 0.605634
88 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.442308 0.87234
89 LYS TYR LYS 0.442105 0.755102
90 SER HIS PHE ASN GLU TYR GLU 0.44186 0.655738
91 SER GLU LEU GLU ILE LYS ARG TYR 0.440945 0.704918
92 PHE TYR ARG ALA LEU MET 0.44 0.672131
93 LYS ALA LEU TYR ASN PHE ALA THR MET 0.439394 0.758621
94 GLU ALA ASP LYS TRP GLN SER 0.436508 0.633333
95 ARG GLY TYR LEU TYR GLN GLY LEU 0.434426 0.724138
96 TRP GLU GLU LEU 0.433962 0.730769
97 TYR ALA GLY SEP TPO ASP GLU ASN 0.433824 0.677419
98 VAL LEU HIS ASP ASP LEU LEU GLU ALA 0.433628 0.75
99 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.433071 0.811321
100 LEU ALA SER LEU GLU SER GLN SER 0.432692 0.72549
101 PHE ASN GLU LEU SER HIS LEU 0.432432 0.684211
102 ALA GLU THR PHE TYR VAL ASP GLY 0.432203 0.895833
103 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.431193 0.719298
104 VAL ASN ASP ILE PHE GLU ALA ILE 0.430894 0.833333
105 PHE LEU SER TYR LYS 0.429825 0.777778
106 HIS VAL ALA VAL GLU ASN ALA LEU 0.429752 0.703704
107 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.429688 0.741379
108 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.429577 0.754386
109 GLU LEU ASP LYS TRP ALA SER 0.428571 0.706897
110 MET ASN TYR ASP ILE 0.428571 0.888889
111 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.427481 0.75
112 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.427419 0.655738
113 GLY LEU TYR ALA SER LYS LEU ALA 0.426087 0.792453
114 LYS ALA VAL TYR ASN LEU ALA THR MET 0.424242 0.785714
115 HIS GLU GLU LEU ALA LYS LEU 0.424242 0.708333
116 TYR GLY GLY PHE LEU 0.423423 0.803922
117 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.423077 0.769231
118 GLU LEU LYS TPO GLU ARG TYR 0.423077 0.676923
119 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.422222 0.754386
120 ARG GLU ASP GLN GLU THR ALA VAL 0.422018 0.770833
121 GLU LEU ASP ORN TRP ALA SER 0.421875 0.719298
122 GLU GLN TYR LYS PHE TYR SER VAL 0.421488 0.75
123 LEU GLU LYS ALA ARG GLY SER THR TYR 0.421429 0.721311
124 SER ILE ILE GLY PHE GLU LYS LEU 0.420635 0.722222
125 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.420635 0.689655
126 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.419118 0.741379
127 LEU GLU PHE GLN GLY 0.418182 0.74
128 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.417808 0.671875
129 THR PRO TYR ASP ILE ASN GLN MET LEU 0.417808 0.647059
130 PHE GLU ALA ASN GLY ASN LEU ILE 0.417323 0.769231
131 SEP GLN GLU TYR NH2 0.416667 0.701754
132 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.416667 0.677966
133 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.416058 0.716667
134 GLU LEU ASN ARG LYS MET ILE TYR MET 0.414286 0.671875
135 GLU LEU ASP LYS TRP ALA ASN 0.414062 0.689655
136 ALA LEU ASP LEU PHE 0.412371 0.818182
137 LYS VAL ILE THR PHE ILE ASP LEU 0.41129 0.803922
138 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.41129 0.784314
139 PHE LEU GLU LYS 0.411215 0.770833
140 GLU LEU LYS ARG LYS MET ILE TYR MET 0.410448 0.677419
141 GLU THR PHE TYR VAL ASP GLY 0.409836 0.826923
142 GLU LEU ASP 1OL VAL GLU PHE 0.409449 0.869565
143 ALA ALA TRP LEU PHE GLU ALA 0.409449 0.730769
144 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.409396 0.661538
145 PHE ARG TYR LEU GLY 0.408333 0.724138
146 THR ASN LEU TYR MET LEU 0.408333 0.811321
147 GLU LEU GLU LYS TRP ALA SER 0.408 0.661017
148 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.407407 0.724138
149 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.406897 0.65625
150 GLU LEU ASP HIS TRP ALA SER 0.406015 0.706897
151 THR LYS ASN TYR LYS GLN THR SER VAL 0.404762 0.781818
152 ARG VAL LEU PHE GLU ALA MET 0.40458 0.606557
153 GLU GLN ASP LYS TRP ALA SER 0.403101 0.633333
154 GLN MET PRO THR GLU ASP GLU TYR 0.402878 0.641791
155 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.402597 0.651515
156 THR GLU ASP ASN ASP ASP ASP LEU TYR GLY 0.402062 0.833333
157 TYR GLU TRP 0.401786 0.730769
158 GLU ALA GLN THR ARG LEU 0.401709 0.649123
159 GLU VAL ASN 1OL ALA GLU PHE 0.4 0.816327
160 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.4 0.724138
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CNE; Ligand: DFJ; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 2cne.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2UXR ICT 0.04721 0.40625 1.31579
2 2AWN ADP 0.008353 0.43978 1.64474
3 5EYW PGA 0.02587 0.4165 2.00803
4 1MVQ MMA 0.03533 0.40559 2.11864
5 5FJJ MAN 0.01474 0.43472 2.30263
6 4DFU QUE 0.03969 0.41041 2.30263
7 3B9Q MLI 0.01684 0.41201 2.31788
8 3B6C SDN 0.02338 0.42303 2.5641
9 4LH7 1X8 0.0343 0.41329 2.63158
10 3WCS MAN NAG GAL 0.03557 0.40544 2.75591
11 2BTM PGA 0.0297 0.41331 2.77778
12 5IN3 G1P 0.01915 0.42985 2.96053
13 4RDH AMP 0.01972 0.40816 2.96053
14 4RKK GLC GLC GLC GLC GLC GLC 0.00689 0.43409 3.28947
15 3X27 TRP 0.02999 0.41308 3.28947
16 4D79 ATP 0.01662 0.40247 3.28947
17 4CUB GAL NAG 0.02365 0.40316 3.82514
18 3UEC ALA ARG TPO LYS 0.0404 0.40726 4.10959
19 3SZB I1E 0.01083 0.45038 4.27632
20 3BIB PSF 0.02351 0.42021 4.31034
21 4M6T SAM 0.01269 0.44428 4.37158
22 3K7S R52 0.04184 0.40174 4.46927
23 3CK8 BCD 0.04311 0.40843 4.60526
24 5KQG 6VX 0.0006132 0.49654 4.93421
25 1JJ7 ADP 0.04521 0.40264 4.93421
26 2VOH CIT 0.01428 0.41543 5.09554
27 1RYO OXL 0.03619 0.41468 5.26316
28 4X1B MLI 0.03646 0.41449 5.26316
29 5HWK BEZ 0.04869 0.40437 5.83333
30 4WJT NAG 0.02484 0.40021 5.98802
31 2X2T GAL NGA 0.02828 0.43337 7.18954
32 1FQK ALF 0.01488 0.43654 8.16327
33 4KYQ FLC 0.00001906 0.54723 8.17308
34 2GN3 MMA 0.01663 0.42127 8.33333
35 2GN3 MAN 0.01679 0.41582 8.33333
36 2AUY NAG MAN MMA 0.01845 0.41294 8.33333
37 2GMM MAN MAN 0.03933 0.40812 8.33333
38 2X1E X1E 0.04756 0.40224 9.53947
39 5TDC NMM ILE PHE SER 0.04603 0.4061 10.5263
40 5LTJ BEF 0.03496 0.40949 13.8158
41 1FQJ ALF 0.03831 0.41255 14.2857
42 5F90 GLA GAL 0.03085 0.41963 15.3846
43 5F90 LMR 0.03962 0.41306 15.3846
44 5F90 GLA GAL BGC 5VQ 0.04981 0.40808 15.3846
45 5HBN RPI 0.0283 0.41443 17.9487
46 5AEW BNL 0.0137 0.427 23.4043
47 3F81 STT 0.00004012 0.58325 26.776
Feedback