Receptor
PDB id Resolution Class Description Source Keywords
6H8R 1.66 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE (STEP) IN COMPLEX WITH COMPOUND 2 HOMO SAPIENS PROTEIN PHOSPHATASE PTN5 STEP ALLOSTERIC MODULATOR HYDRO
Ref.: ALLOSTERIC ACTIVATION OF STRIATAL-ENRICHED PROTEIN PHOSPHATASE (STEP, PTPN5) BY A FRAGMENT-LIKE MOLECU J. MED. CHEM. V. 62 306 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FWB A:602;
 Valid;
 none;
 submit data
219.204 C10 H12 F3 N O C[C@@...
SO4 A:601;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OVX 2.1 Å EC: 3.1.3.48 X-RAY CHARACTERIZATION OF STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHIBITORS HOMO SAPIENS PHOSPHATASE ALZHEIMER-prime S DISEASE INHIBITOR PTPN5 HYDROLAS
Ref.: X-RAY CHARACTERIZATION AND STRUCTURE-BASED OPTIMIZA STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHI J. MED. CHEM. V. 60 9299 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
2 5OVR Kd = 27.2 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
3 5OVX Kd = 31.4 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
4 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
5 5OW1 Kd = 70.4 uM AY8 C19 H21 F2 O4 P c1cc(cc(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 6H8S - FSZ C13 H17 F3 N4 [H]/N=C(/N....
2 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
3 5OVR Kd = 27.2 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
4 5OVX Kd = 31.4 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
5 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
6 5OW1 Kd = 70.4 uM AY8 C19 H21 F2 O4 P c1cc(cc(c1....
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: FWB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FWB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FWB; Similar ligands found: 172
No: Ligand Similarity coefficient
1 MZM 0.9346
2 MNP 0.9238
3 OTD 0.9197
4 XEN 0.9160
5 M3Q 0.9099
6 CSN 0.9070
7 QMS 0.9066
8 TSR 0.9064
9 KFN 0.9056
10 CKU 0.9051
11 0GZ 0.9050
12 DA4 0.9045
13 KED 0.9043
14 I7A 0.9036
15 HLD 0.9035
16 OW7 0.9033
17 IAC 0.9030
18 BGT 0.9029
19 3EB 0.9026
20 BOQ 0.9017
21 NLA 0.9015
22 AZM 0.9013
23 NPA 0.9004
24 U7E 0.9004
25 TXW 0.8995
26 4A5 0.8988
27 8GK 0.8977
28 CRB 0.8946
29 OKM 0.8939
30 790 0.8939
31 BK9 0.8931
32 5OF 0.8927
33 MQB 0.8921
34 4XY 0.8919
35 S3P 0.8916
36 PDC 0.8913
37 EDM 0.8911
38 ALA DGL 0.8900
39 TNG 0.8898
40 ALA ZGL 0.8893
41 DNC 0.8891
42 NVU 0.8889
43 7WR 0.8888
44 4AV 0.8881
45 6DP 0.8871
46 KYA 0.8871
47 9F8 0.8864
48 SRO 0.8861
49 IOS 0.8861
50 KDO 0.8854
51 F95 0.8852
52 RVE 0.8852
53 TRP 0.8851
54 JAA 0.8850
55 0GY 0.8844
56 DG2 0.8837
57 6VD 0.8833
58 KDN 0.8833
59 TWB 0.8832
60 CE2 0.8830
61 PQZ 0.8829
62 OW4 0.8827
63 8WZ 0.8825
64 XH2 0.8823
65 OVP 0.8822
66 2SX 0.8820
67 A13 0.8815
68 28S 0.8812
69 TSS 0.8812
70 9BF 0.8806
71 NQM 0.8803
72 EY7 0.8803
73 C8O 0.8802
74 NLG 0.8799
75 PD2 0.8792
76 ICT 0.8788
77 EYA 0.8784
78 UFV 0.8775
79 YKG 0.8772
80 BB4 0.8767
81 67X 0.8765
82 G01 0.8760
83 IBM 0.8759
84 ALA GLU 0.8756
85 M5N 0.8755
86 MS0 0.8755
87 MYI 0.8754
88 MST 0.8753
89 HJB 0.8748
90 6J9 0.8747
91 IOP 0.8741
92 7MX 0.8741
93 MB1 0.8737
94 EYM 0.8736
95 T6Z 0.8735
96 ZON 0.8734
97 W8G 0.8734
98 PFL 0.8734
99 K3Q 0.8732
100 II6 0.8729
101 M4E 0.8729
102 5WN 0.8723
103 HJ7 0.8721
104 NLQ 0.8719
105 HHT 0.8716
106 CX4 0.8713
107 L8J 0.8712
108 LZB 0.8708
109 GTV 0.8707
110 7CT 0.8707
111 NIY 0.8706
112 AOR 0.8705
113 14W 0.8704
114 EV3 0.8694
115 B41 0.8694
116 8G0 0.8691
117 5WU 0.8683
118 YTX 0.8682
119 7FF 0.8679
120 3R6 0.8678
121 NIP 0.8678
122 FUJ 0.8678
123 0LH 0.8677
124 61M 0.8676
125 ITW 0.8676
126 M5H 0.8676
127 AVO 0.8671
128 8XL 0.8670
129 YO5 0.8663
130 U1K 0.8660
131 HCA 0.8658
132 3IL 0.8657
133 SSC 0.8657
134 4OG 0.8655
135 G88 0.8654
136 P9T 0.8651
137 W22 0.8650
138 9UL 0.8646
139 DTR 0.8637
140 SYR 0.8626
141 GP1 0.8626
142 MP5 0.8626
143 1QP 0.8624
144 9UG 0.8624
145 4ME 0.8623
146 AS3 0.8621
147 MN9 0.8620
148 XQI 0.8618
149 2UZ 0.8616
150 EOL 0.8615
151 C9E 0.8609
152 FBU 0.8606
153 FXH 0.8604
154 PA5 0.8603
155 VNL 0.8600
156 KWB 0.8593
157 P8D 0.8592
158 L21 0.8588
159 NFM 0.8588
160 55D 0.8582
161 FBG 0.8576
162 F31 0.8574
163 S6P 0.8572
164 KIA 0.8568
165 H7Y 0.8562
166 2LY 0.8556
167 I7B 0.8554
168 AEH 0.8548
169 5DL 0.8543
170 3SU 0.8541
171 KIB 0.8539
172 7M6 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OVX; Ligand: AY5; 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: 5ovx.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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