Receptor
PDB id Resolution Class Description Source Keywords
1AAX 1.9 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEX TWO BIS(PARA-PHOSPHOPHENYL)METHANE (BPPM) MOLECULES HOMO SAPIENS COMPLEX (HYDROLASE-INHIBITOR) HYDROLASE PHOSPHORYLATION NPEPTIDE INHIBITOR
Ref.: IDENTIFICATION OF A SECOND ARYL PHOSPHATE-BINDING S PROTEIN-TYROSINE PHOSPHATASE 1B: A PARADIGM FOR INH DESIGN. PROC.NATL.ACAD.SCI.USA V. 94 13420 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BPM A:402;
A:403;
Valid;
Valid;
none;
none;
submit data
360.193 C13 H14 O8 P2 c1cc(...
MG A:401;
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 ISOTHIAZOLIDINONE-CONTAINING INHIBITORS OF PROTEIN T YROSINE PHOSPHATASE 1B HOMO SAPIENS POLYMORPHISM PHOSPHORYLATION PROTEIN PHOSPHATASE ENDOPLASMIC RETICULUM OXIDATION HYDROLASE ACETYLATION PHOSPHATASE
Ref.: STRUCTURAL INSIGHTS INTO THE DESIGN OF NONPEPTIDIC ISOTHIAZOLIDINONE-CONTAINING INHIBITORS OF PROTEIN- TYROSINE PHOSPHATASE 1B. J.BIOL.CHEM. V. 281 38013 2006
Members (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 2CNH ic50 = 59 nM IZB C27 H27 N5 O6 S2 CN1CCOc2c1....
4 1Q6T ic50 = 7 nM 600 C43 H42 F2 N4 O7 P2 CC(C)CC(c1....
5 2F6Y ic50 = 134.8 uM ENT C16 H23 N3 O6 S CC(C)(C)OC....
6 2F6T Ki = 24 uM 1C2 C16 H23 N3 O6 S CC(C)(C)OC....
7 2VEX ic50 = 130 nM IZ4 C28 H29 F N4 O5 S2 c1ccc(cc1)....
8 1NL9 - 989 C29 H31 N3 O7 CCCCCNC(=O....
9 2CM7 ic50 = 210 nM IZD C23 H26 N4 O6 S CC(=O)NC(C....
10 1C83 Ki = 14 uM OAI C11 H8 N2 O5 c1c[nH]c2c....
11 1Q6J ic50 = 0.016 uM 335 C29 H25 F4 N3 O6 P2 c1ccc(cc1)....
12 3EB1 Ki = 16 uM LZQ C24 H21 N O4 c1ccc(cc1)....
13 1G7F Ki = 3.4 uM INZ C27 H33 N3 O9 CCCCCNC(=O....
14 2ZMM Ki = 25 nM 35B C21 H23 Br N2 O6 S CNC(=O)N(c....
15 1AAX - BPM C13 H14 O8 P2 c1cc(ccc1C....
16 1BZC Ki = 12 uM TPI C17 H17 F2 N2 O7 P c1cc(cc2c1....
17 2AZR Ki = 230 uM 982 C10 H7 N O5 S c1cc2c(c(s....
18 2QBQ Ki = 0.036 uM 4B3 C23 H28 Br N O5 S CC1(CC(CC(....
19 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)NC(C....
20 1PH0 - 418 C34 H35 N3 O12 COC(=O)c1c....
21 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
22 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
23 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
24 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
25 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
26 1Q6N ic50 = 0.023 uM P90 C31 H25 F2 N4 O3 P S c1ccc(cc1)....
27 1Q6S ic50 = 12 nM 214 C38 H32 F2 N4 O6 P2 Cc1ccc2cc(....
28 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
29 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
30 1KAK ic50 = 26 uM FNP C12 H10 F4 O6 P2 c1cc(cc2c1....
31 2HB1 Ki = 160 uM 512 C7 H5 Br O5 S c1c(c(c(s1....
32 1PTV - PTR C9 H12 N O6 P c1cc(ccc1C....
33 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
34 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
35 1BZH Ki = 0.17 uM ASP ALA ASP GLU FLT LEU AEA n/a n/a
36 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
37 2CNE ic50 = 1.7 nM DFJ C28 H29 F4 N3 O9 P2 c1ccc(cc1)....
38 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
39 1XBO Ki = 6.9 uM IX1 C22 H19 N O8 COC(=O)c1c....
40 2F6Z ic50 = 4.8 uM UN5 C20 H24 N4 O8 S2 CNC(=O)C1C....
41 2CMA ic50 = 185 nM F20 C28 H28 N4 O6 S c1ccc(cc1)....
42 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
43 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
44 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
45 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
46 1PTY - PTR C9 H12 N O6 P c1cc(ccc1C....
47 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
48 1C88 Ki = 5.1 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
49 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
50 1ECV Ki = 14 uM 878 C9 H6 I N O5 c1cc(c(cc1....
51 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
52 2F6V ic50 = 37 uM SK2 C19 H21 N3 O6 S CNC(=O)C1C....
53 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
54 2CNF ic50 = 240 nM F32 C25 H21 N5 O3 S2 c1ccc2c(c1....
55 1ONZ - 968 C19 H13 N O6 c1ccc(c(c1....
56 2QBS Ki = 0.21 uM 024 C19 H20 Br N O5 S c1cc(cc(c1....
57 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
58 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
59 2VEV ic50 = 1300 nM IZ2 C28 H25 F3 N4 O5 S2 c1ccc(cc1)....
60 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
61 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
62 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
63 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
64 1ONY - 588 C27 H32 N4 O9 S CCCCCNC(=O....
65 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
66 1NNY - 515 C40 H37 N3 O10 CC(=O)NC(C....
67 2ZN7 Kd = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
68 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
69 2VEU ic50 = 2900 nM IZ1 C27 H23 F3 N4 O5 S2 c1ccc(cc1)....
70 1JF7 - TBH C31 H47 N3 O9 CCCCCNC(C(....
71 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
72 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
73 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
74 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
75 3EAX Ki = 12 uM LZP C38 H34 N2 O8 c1ccc(cc1)....
76 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
77 1QXK Ki ~ 9 uM 429 C25 H30 N2 O10 CC(=O)NC(C....
78 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
79 2QBR Ki = 0.47 uM 910 C20 H16 Br N O5 S c1ccc(cc1)....
80 1T48 ic50 = 350 uM BB3 C19 H17 Br2 N O5 S CCc1c(c2cc....
81 1PYN Ki = 3.2 uM 941 C29 H36 N2 O12 CC(C)(C)OC....
82 2FJN ic50 = 39 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
83 2F71 ic50 = 2.5 uM UN7 C21 H23 N3 O7 S CNC(=O)C1C....
84 1Q6P ic50 = 3 nM 213 C34 H29 F2 N3 O6 P2 c1ccc(cc1)....
85 1WAX ic50 = 86 uM LO1 C9 H10 N2 O3 c1cc(ccc1C....
70% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 2CNH ic50 = 59 nM IZB C27 H27 N5 O6 S2 CN1CCOc2c1....
4 1Q6T ic50 = 7 nM 600 C43 H42 F2 N4 O7 P2 CC(C)CC(c1....
5 2F6Y ic50 = 134.8 uM ENT C16 H23 N3 O6 S CC(C)(C)OC....
6 2F6T Ki = 24 uM 1C2 C16 H23 N3 O6 S CC(C)(C)OC....
7 2VEX ic50 = 130 nM IZ4 C28 H29 F N4 O5 S2 c1ccc(cc1)....
8 1NL9 - 989 C29 H31 N3 O7 CCCCCNC(=O....
9 2CM7 ic50 = 210 nM IZD C23 H26 N4 O6 S CC(=O)NC(C....
10 1C83 Ki = 14 uM OAI C11 H8 N2 O5 c1c[nH]c2c....
11 1Q6J ic50 = 0.016 uM 335 C29 H25 F4 N3 O6 P2 c1ccc(cc1)....
12 3EB1 Ki = 16 uM LZQ C24 H21 N O4 c1ccc(cc1)....
13 1G7F Ki = 3.4 uM INZ C27 H33 N3 O9 CCCCCNC(=O....
14 2ZMM Ki = 25 nM 35B C21 H23 Br N2 O6 S CNC(=O)N(c....
15 1AAX - BPM C13 H14 O8 P2 c1cc(ccc1C....
16 1BZC Ki = 12 uM TPI C17 H17 F2 N2 O7 P c1cc(cc2c1....
17 2AZR Ki = 230 uM 982 C10 H7 N O5 S c1cc2c(c(s....
18 2QBQ Ki = 0.036 uM 4B3 C23 H28 Br N O5 S CC1(CC(CC(....
19 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)NC(C....
20 1PH0 - 418 C34 H35 N3 O12 COC(=O)c1c....
21 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
22 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
23 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
24 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
25 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
26 1Q6N ic50 = 0.023 uM P90 C31 H25 F2 N4 O3 P S c1ccc(cc1)....
27 1Q6S ic50 = 12 nM 214 C38 H32 F2 N4 O6 P2 Cc1ccc2cc(....
28 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
29 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
30 1KAK ic50 = 26 uM FNP C12 H10 F4 O6 P2 c1cc(cc2c1....
31 2HB1 Ki = 160 uM 512 C7 H5 Br O5 S c1c(c(c(s1....
32 1PTV - PTR C9 H12 N O6 P c1cc(ccc1C....
33 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
34 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
35 1BZH Ki = 0.17 uM ASP ALA ASP GLU FLT LEU AEA n/a n/a
36 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
37 2CNE ic50 = 1.7 nM DFJ C28 H29 F4 N3 O9 P2 c1ccc(cc1)....
38 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
39 1XBO Ki = 6.9 uM IX1 C22 H19 N O8 COC(=O)c1c....
40 2F6Z ic50 = 4.8 uM UN5 C20 H24 N4 O8 S2 CNC(=O)C1C....
41 2CMA ic50 = 185 nM F20 C28 H28 N4 O6 S c1ccc(cc1)....
42 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
43 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
44 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
45 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
46 1PTY - PTR C9 H12 N O6 P c1cc(ccc1C....
47 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
48 1C88 Ki = 5.1 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
49 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
50 1ECV Ki = 14 uM 878 C9 H6 I N O5 c1cc(c(cc1....
51 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
52 2F6V ic50 = 37 uM SK2 C19 H21 N3 O6 S CNC(=O)C1C....
53 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
54 2CNF ic50 = 240 nM F32 C25 H21 N5 O3 S2 c1ccc2c(c1....
55 1ONZ - 968 C19 H13 N O6 c1ccc(c(c1....
56 2QBS Ki = 0.21 uM 024 C19 H20 Br N O5 S c1cc(cc(c1....
57 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
58 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
59 2VEV ic50 = 1300 nM IZ2 C28 H25 F3 N4 O5 S2 c1ccc(cc1)....
60 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
61 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
62 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
63 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
64 1ONY - 588 C27 H32 N4 O9 S CCCCCNC(=O....
65 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
66 1NNY - 515 C40 H37 N3 O10 CC(=O)NC(C....
67 2ZN7 Kd = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
68 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
69 2VEU ic50 = 2900 nM IZ1 C27 H23 F3 N4 O5 S2 c1ccc(cc1)....
70 1JF7 - TBH C31 H47 N3 O9 CCCCCNC(C(....
71 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
72 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
73 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
74 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
75 3EAX Ki = 12 uM LZP C38 H34 N2 O8 c1ccc(cc1)....
76 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
77 1QXK Ki ~ 9 uM 429 C25 H30 N2 O10 CC(=O)NC(C....
78 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
79 2QBR Ki = 0.47 uM 910 C20 H16 Br N O5 S c1ccc(cc1)....
80 1T48 ic50 = 350 uM BB3 C19 H17 Br2 N O5 S CCc1c(c2cc....
81 1PYN Ki = 3.2 uM 941 C29 H36 N2 O12 CC(C)(C)OC....
82 2FJN ic50 = 39 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
83 2F71 ic50 = 2.5 uM UN7 C21 H23 N3 O7 S CNC(=O)C1C....
84 1Q6P ic50 = 3 nM 213 C34 H29 F2 N3 O6 P2 c1ccc(cc1)....
85 1WAX ic50 = 86 uM LO1 C9 H10 N2 O3 c1cc(ccc1C....
50% Homology Family (108)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 2CNH ic50 = 59 nM IZB C27 H27 N5 O6 S2 CN1CCOc2c1....
4 1Q6T ic50 = 7 nM 600 C43 H42 F2 N4 O7 P2 CC(C)CC(c1....
5 2F6Y ic50 = 134.8 uM ENT C16 H23 N3 O6 S CC(C)(C)OC....
6 2F6T Ki = 24 uM 1C2 C16 H23 N3 O6 S CC(C)(C)OC....
7 2VEX ic50 = 130 nM IZ4 C28 H29 F N4 O5 S2 c1ccc(cc1)....
8 1NL9 - 989 C29 H31 N3 O7 CCCCCNC(=O....
9 2CM7 ic50 = 210 nM IZD C23 H26 N4 O6 S CC(=O)NC(C....
10 1C83 Ki = 14 uM OAI C11 H8 N2 O5 c1c[nH]c2c....
11 1Q6J ic50 = 0.016 uM 335 C29 H25 F4 N3 O6 P2 c1ccc(cc1)....
12 3EB1 Ki = 16 uM LZQ C24 H21 N O4 c1ccc(cc1)....
13 1G7F Ki = 3.4 uM INZ C27 H33 N3 O9 CCCCCNC(=O....
14 2ZMM Ki = 25 nM 35B C21 H23 Br N2 O6 S CNC(=O)N(c....
15 1AAX - BPM C13 H14 O8 P2 c1cc(ccc1C....
16 1BZC Ki = 12 uM TPI C17 H17 F2 N2 O7 P c1cc(cc2c1....
17 2AZR Ki = 230 uM 982 C10 H7 N O5 S c1cc2c(c(s....
18 2QBQ Ki = 0.036 uM 4B3 C23 H28 Br N O5 S CC1(CC(CC(....
19 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)NC(C....
20 1PH0 - 418 C34 H35 N3 O12 COC(=O)c1c....
21 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
22 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
23 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
24 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
25 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
26 1Q6N ic50 = 0.023 uM P90 C31 H25 F2 N4 O3 P S c1ccc(cc1)....
27 1Q6S ic50 = 12 nM 214 C38 H32 F2 N4 O6 P2 Cc1ccc2cc(....
28 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
29 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
30 1KAK ic50 = 26 uM FNP C12 H10 F4 O6 P2 c1cc(cc2c1....
31 2HB1 Ki = 160 uM 512 C7 H5 Br O5 S c1c(c(c(s1....
32 1PTV - PTR C9 H12 N O6 P c1cc(ccc1C....
33 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
34 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
35 1BZH Ki = 0.17 uM ASP ALA ASP GLU FLT LEU AEA n/a n/a
36 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
37 2CNE ic50 = 1.7 nM DFJ C28 H29 F4 N3 O9 P2 c1ccc(cc1)....
38 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
39 1XBO Ki = 6.9 uM IX1 C22 H19 N O8 COC(=O)c1c....
40 2F6Z ic50 = 4.8 uM UN5 C20 H24 N4 O8 S2 CNC(=O)C1C....
41 2CMA ic50 = 185 nM F20 C28 H28 N4 O6 S c1ccc(cc1)....
42 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
43 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
44 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
45 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
46 1PTY - PTR C9 H12 N O6 P c1cc(ccc1C....
47 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
48 1C88 Ki = 5.1 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
49 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
50 1ECV Ki = 14 uM 878 C9 H6 I N O5 c1cc(c(cc1....
51 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
52 2F6V ic50 = 37 uM SK2 C19 H21 N3 O6 S CNC(=O)C1C....
53 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
54 2CNF ic50 = 240 nM F32 C25 H21 N5 O3 S2 c1ccc2c(c1....
55 1ONZ - 968 C19 H13 N O6 c1ccc(c(c1....
56 2QBS Ki = 0.21 uM 024 C19 H20 Br N O5 S c1cc(cc(c1....
57 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
58 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
59 2VEV ic50 = 1300 nM IZ2 C28 H25 F3 N4 O5 S2 c1ccc(cc1)....
60 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
61 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
62 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
63 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
64 1ONY - 588 C27 H32 N4 O9 S CCCCCNC(=O....
65 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
66 1NNY - 515 C40 H37 N3 O10 CC(=O)NC(C....
67 2ZN7 Kd = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
68 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
69 2VEU ic50 = 2900 nM IZ1 C27 H23 F3 N4 O5 S2 c1ccc(cc1)....
70 1JF7 - TBH C31 H47 N3 O9 CCCCCNC(C(....
71 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
72 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
73 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
74 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
75 3EAX Ki = 12 uM LZP C38 H34 N2 O8 c1ccc(cc1)....
76 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
77 1QXK Ki ~ 9 uM 429 C25 H30 N2 O10 CC(=O)NC(C....
78 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
79 2QBR Ki = 0.47 uM 910 C20 H16 Br N O5 S c1ccc(cc1)....
80 1T48 ic50 = 350 uM BB3 C19 H17 Br2 N O5 S CCc1c(c2cc....
81 1PYN Ki = 3.2 uM 941 C29 H36 N2 O12 CC(C)(C)OC....
82 2FJN ic50 = 39 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
83 2F71 ic50 = 2.5 uM UN7 C21 H23 N3 O7 S CNC(=O)C1C....
84 1Q6P ic50 = 3 nM 213 C34 H29 F2 N3 O6 P2 c1ccc(cc1)....
85 1WAX ic50 = 86 uM LO1 C9 H10 N2 O3 c1cc(ccc1C....
86 2H02 ic50 = 0.32 uM 2UN C19 H21 N O7 S COC(=O)C(C....
87 2I4G - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
88 2I5X - UA5 C8 H11 N O3 S CCc1ccc(cc....
89 2I4H - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
90 2H04 ic50 = 0.07 uM 4UN C21 H21 N5 O5 S Cc1nc(no1)....
91 2H03 ic50 = 0.09 uM 3UN C21 H32 N2 O9 S CCOC(=O)C(....
92 4GE6 ic50 = 75 nM B26 C42 H45 Br F2 I N6 O11 P Cc1cc(ccc1....
93 4GE5 ic50 = 0.27 uM A89 C30 H31 Br F2 I N4 O7 P Cc1cc(ccc1....
94 4GE2 ic50 = 0.9 uM 75A C24 H28 F2 I N4 O7 P CC(=O)NC(C....
95 3D42 - LEU THR GLU PTR VAL ALA THR ARG n/a n/a
96 3D44 - LEU ASP GLU PTR VAL ALA THR ARG n/a n/a
97 3O5X ic50 = 5.5 uM JZG C33 H27 N5 O4 Cn1c2cc(c(....
98 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
99 4J51 ic50 = 259 nM N75 C28 H20 Cl N O6 c1cc(cc(c1....
100 3QCH ic50 = 3.3 uM NX2 C13 H11 Cl2 N O3 S3 CS(=O)(=O)....
101 3QCE ic50 = 6.6 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
102 3QCI ic50 = 3.8 uM NX3 C18 H14 Cl2 N2 O3 S3 c1cc(cc(c1....
103 3QCM - NXW C27 H25 Cl2 N3 O3 S CNCCNCC(=O....
104 3QCF ic50 = 6.6 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
105 3QCJ ic50 = 0.5 uM NX4 C20 H15 Cl2 N O6 S3 COc1ccc(cc....
106 3QCL ic50 = 4 uM NXV C18 H14 Cl2 O3 S c1cc(c(cc1....
107 3QCG - NX1 C12 H8 Br Cl O2 S2 c1cc(c(cc1....
108 3QCK ic50 = 5.8 uM NX5 C14 H10 Cl2 O2 S c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BPM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BPM 1 1
2 PTR 0.488889 0.666667
3 HPS 0.485714 0.866667
4 4NP 0.461538 0.613636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CNE; Ligand: DFJ; Similar sites found: 32
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)
1 3F81 STT 0.00004012 0.58325
2 3F81 STT 0.0001305 0.55584
3 4KYQ FLC 0.00001906 0.54723
4 2AWN ADP 0.001514 0.49475
5 3SZB I1E 0.01083 0.45038
6 4M6T SAM 0.01269 0.44428
7 2AWN ADP 0.008353 0.43978
8 1FQK ALF 0.01488 0.43654
9 2X2T GAL NGA 0.02828 0.43337
10 3B6C SDN 0.02338 0.42303
11 2GN3 MMA 0.01663 0.42127
12 3BIB PSF 0.02351 0.42021
13 2GN3 MAN 0.01679 0.41582
14 2VOH CIT 0.01428 0.41543
15 1RYO OXL 0.03619 0.41468
16 4DFU QUE 0.02923 0.41368
17 2YFJ 1IT 0.02478 0.41364
18 2BTM PGA 0.0297 0.41331
19 4LH7 1X8 0.0343 0.41329
20 2AUY NAG MAN MMA 0.01845 0.41294
21 1FQJ ALF 0.03831 0.41255
22 3B9Q MLI 0.01684 0.41201
23 4DFU QUE 0.03969 0.41041
24 3CK8 BCD 0.04311 0.40843
25 2GMM MAN MAN 0.03933 0.40812
26 3UEC ALA ARG TPO LYS 0.0404 0.40726
27 2UXR ICT 0.04721 0.40625
28 1MVQ MMA 0.03533 0.40559
29 3WCS MAN NAG GAL 0.03557 0.40544
30 1JJ7 ADP 0.04521 0.40264
31 2X1E X1E 0.04756 0.40224
32 3K7S R52 0.04184 0.40174
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