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Receptor
PDB id Resolution Class Description Source Keywords
4OGN 1.38 Å EC: 6.3.2.- CO-CRYSTAL STRUCTURE OF MDM2 WITH INHBITOR COMPOUND 3 HOMO SAPIENS P53 PROTEIN-PROTEIN INTERACTION LIGASE-LIGASE INHIBITOR CO
Ref.: NOVEL INHIBITORS OF THE MDM2-P53 INTERACTION FEATUR HYDROGEN BOND ACCEPTORS AS CARBOXYLIC ACID ISOSTERE J.MED.CHEM. V. 57 2963 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2U5 A:201;
Valid;
none;
ic50 = 0.1 nM
657.647 C34 H38 Cl2 N2 O5 S C[C@@...
SO4 A:203;
A:202;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OGN 1.38 Å EC: 6.3.2.- CO-CRYSTAL STRUCTURE OF MDM2 WITH INHBITOR COMPOUND 3 HOMO SAPIENS P53 PROTEIN-PROTEIN INTERACTION LIGASE-LIGASE INHIBITOR CO
Ref.: NOVEL INHIBITORS OF THE MDM2-P53 INTERACTION FEATUR HYDROGEN BOND ACCEPTORS AS CARBOXYLIC ACID ISOSTERE J.MED.CHEM. V. 57 2963 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 4ODF ic50 = 0.1 nM 2U1 C33 H36 Cl2 N2 O6 S C[C@@]1(C(....
2 4ODE ic50 = 0.1 nM 2U0 C33 H37 Cl2 F N2 O5 S2 C[C@@]1(C[....
3 4OGN ic50 = 0.1 nM 2U5 C34 H38 Cl2 N2 O5 S C[C@@]1(C[....
70% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3JZK ic50 = 1.23 uM YIN C24 H16 Br2 N4 O c1ccc2c(c1....
2 4JV7 ic50 = 1 uM 1MN C24 H21 Br2 N O2 CN1[C@@H](....
3 4JVR ic50 = 9.4 nM 1MT C25 H29 Cl2 F N4 O2 CC(C)(C)C[....
4 5LN2 ic50 = 0.13 nM 6ZT C32 H34 Cl2 N4 O3 Cc1cc(ccc1....
5 4ZFI Kd = 0.5 uM 4NJ C27 H21 Cl3 N2 O2 CN1C(=O)C(....
6 4ZYF Ki = 1.3 nM 4T4 C38 H47 Cl N4 O4 CC(C)Oc1cc....
7 4DIJ ic50 = 0.03 uM BLF C31 H29 Cl2 N5 O2 c1ccc(cc1)....
8 4ZYI ic50 = 0.008 uM 4TH C33 H34 Cl N3 O3 CC[C@@H](C....
9 5HMH ic50 = 0.007 uM 62R C35 H38 F6 N4 O6 S CCC[C@@H]1....
10 4OAS Kd = 0.045 nM 2SW C28 H35 Cl2 N O5 S CC[C@@H](C....
11 4ERF ic50 = 1.1 nM 0R3 C25 H29 Cl2 N O4 CC[C@@H]([....
12 4ZYC ic50 = 0.38 uM 4SS C28 H28 Cl N5 O4 CCOc1cc2c(....
13 4OCC ic50 = 2 nM 2TZ C26 H31 Cl2 N O6 S CC[C@@H](C....
14 3LBL Ki = 36 nM MI6 C29 H35 Cl2 F N4 O3 CC(C)(C)C[....
15 4MDN Ki = 0.6 uM Y30 C30 H29 Cl2 N3 O5 CC(C)(C)NC....
16 5OC8 - 9QW C26 H24 Cl2 N6 O4 CC(C)n1c2c....
17 6I3S - H28 C23 H18 Cl2 F N3 O2 c1cc(c(c(c....
18 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
19 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
20 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
21 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
22 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
23 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
24 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
25 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
26 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
27 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
28 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
29 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
30 6GGN ic50 = 0.08 nM EYH C28 H27 Cl2 N5 O3 Cc1ccc(cc1....
31 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
32 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
33 4LWU ic50 = 0.005 uM 20U C30 H29 Cl2 F N4 O3 CC(C)(C)C[....
34 4LWV ic50 = 7 nM 20W C29 H29 Cl2 F N4 O4 S CC(C)(C)C[....
35 4J74 Kd = 26 uM I18 C16 H14 Cl2 N2 CC1=N[C@H]....
36 4IPF ic50 = 18 nM 1F0 C38 H48 Cl2 N4 O4 S CCOc1cc(cc....
37 4J7D Kd = 20 uM I31 C29 H32 Cl2 N2 O CCOc1cc(cc....
38 4J3E ic50 = 0.088 uM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
39 4JSC ic50 = 56 nM 1OY C27 H31 Cl2 F2 N3 O3 CC(C)(C)C[....
40 4JRG ic50 = 196 nM I09 C27 H33 Cl2 N3 O3 CC(C)(C)C[....
41 4J7E Kd = 14 uM I29 C27 H34 Cl2 N4 O3 S CC1=N[C@@]....
42 4LWT ic50 = 3.9 uM 20Q C22 H22 Cl2 N2 O2 CC(=O)N1CC....
43 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
44 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
45 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
46 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
47 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
48 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU n/a n/a
49 2GV2 ic50 = 5 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU n/a n/a
50 5HMK ic50 = 0.04 uM 62Q C35 H38 F6 N4 O5 CCC[C@@H]1....
51 5TRF Ki = 0.88 nM 7HC C29 H34 Cl2 F N3 O3 CC(C)(C)C[....
52 4WT2 Kd = 39 pM 3UD C37 H41 Cl2 F N2 O7 S C[C@@]1(C[....
53 4OGT ic50 = 0.1 nM 2U6 C33 H36 Cl2 N2 O6 S C[C@]1(C(=....
54 1RV1 ic50 = 0.14 uM IMZ C31 H34 Br2 N4 O4 CCOc1cc(cc....
55 4ODF ic50 = 0.1 nM 2U1 C33 H36 Cl2 N2 O6 S C[C@@]1(C(....
56 4ODE ic50 = 0.1 nM 2U0 C33 H37 Cl2 F N2 O5 S2 C[C@@]1(C[....
57 4OGN ic50 = 0.1 nM 2U5 C34 H38 Cl2 N2 O5 S C[C@@]1(C[....
50% Homology Family (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3JZK ic50 = 1.23 uM YIN C24 H16 Br2 N4 O c1ccc2c(c1....
2 4JV7 ic50 = 1 uM 1MN C24 H21 Br2 N O2 CN1[C@@H](....
3 4JVR ic50 = 9.4 nM 1MT C25 H29 Cl2 F N4 O2 CC(C)(C)C[....
4 5LN2 ic50 = 0.13 nM 6ZT C32 H34 Cl2 N4 O3 Cc1cc(ccc1....
5 4ZFI Kd = 0.5 uM 4NJ C27 H21 Cl3 N2 O2 CN1C(=O)C(....
6 4ZYF Ki = 1.3 nM 4T4 C38 H47 Cl N4 O4 CC(C)Oc1cc....
7 4DIJ ic50 = 0.03 uM BLF C31 H29 Cl2 N5 O2 c1ccc(cc1)....
8 4ZYI ic50 = 0.008 uM 4TH C33 H34 Cl N3 O3 CC[C@@H](C....
9 5HMH ic50 = 0.007 uM 62R C35 H38 F6 N4 O6 S CCC[C@@H]1....
10 4OAS Kd = 0.045 nM 2SW C28 H35 Cl2 N O5 S CC[C@@H](C....
11 4ERF ic50 = 1.1 nM 0R3 C25 H29 Cl2 N O4 CC[C@@H]([....
12 4ZYC ic50 = 0.38 uM 4SS C28 H28 Cl N5 O4 CCOc1cc2c(....
13 4OCC ic50 = 2 nM 2TZ C26 H31 Cl2 N O6 S CC[C@@H](C....
14 3LBL Ki = 36 nM MI6 C29 H35 Cl2 F N4 O3 CC(C)(C)C[....
15 4MDN Ki = 0.6 uM Y30 C30 H29 Cl2 N3 O5 CC(C)(C)NC....
16 5OC8 - 9QW C26 H24 Cl2 N6 O4 CC(C)n1c2c....
17 6I3S - H28 C23 H18 Cl2 F N3 O2 c1cc(c(c(c....
18 5HMI ic50 = 0.015 uM 62T C33 H36 F6 N4 O5 S CCC[C@@H]1....
19 4MDQ Ki = 1.2 uM 28W C24 H28 Cl N5 O5 CC(C)C[C@@....
20 4HG7 ic50 = 90 nM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
21 3W69 ic50 = 8.3 nM LTZ C36 H43 Cl2 N5 O3 S CC[C@@H]1C....
22 4OQ3 ic50 = 0.008 uM 2V8 C24 H18 Cl2 N2 O2 Cc1cccc(c1....
23 4JV9 ic50 = 1.8 uM 1MO C24 H21 Cl2 N O2 CN1[C@@H](....
24 4QOC ic50 = 0.12 nM 35T C29 H34 Cl2 N2 O5 S C[C@@]1(C[....
25 4OGV ic50 = 9 nM 2U7 C26 H31 Cl2 N O6 S CC[C@@H](C....
26 4ZGK Kd = 3.1 uM 4NX C26 H18 Cl3 N O3 c1cc(ccc1C....
27 4OBA ic50 = 0.4 nM 2TW C27 H31 Cl2 N O6 S CC(C)(C)S(....
28 4JVE ic50 = 0.086 uM 1MQ C28 H24 Cl2 F N O4 C/C=C/[C@H....
29 4JWR ic50 = 0.61 uM 1MY C22 H23 Cl2 N O5 CC[C@@H](C....
30 6GGN ic50 = 0.08 nM EYH C28 H27 Cl2 N5 O3 Cc1ccc(cc1....
31 4ERE ic50 = 4.2 nM 0R2 C27 H31 Cl2 N O5 CC[C@@H](C....
32 4QO4 ic50 = 0.005 uM 35S C31 H32 Cl2 N2 O3 CC[C@@H](c....
33 4LWU ic50 = 0.005 uM 20U C30 H29 Cl2 F N4 O3 CC(C)(C)C[....
34 4LWV ic50 = 7 nM 20W C29 H29 Cl2 F N4 O4 S CC(C)(C)C[....
35 4J74 Kd = 26 uM I18 C16 H14 Cl2 N2 CC1=N[C@H]....
36 4IPF ic50 = 18 nM 1F0 C38 H48 Cl2 N4 O4 S CCOc1cc(cc....
37 4J7D Kd = 20 uM I31 C29 H32 Cl2 N2 O CCOc1cc(cc....
38 4J3E ic50 = 0.088 uM NUT C30 H30 Cl2 N4 O4 CC(C)Oc1cc....
39 4JSC ic50 = 56 nM 1OY C27 H31 Cl2 F2 N3 O3 CC(C)(C)C[....
40 4JRG ic50 = 196 nM I09 C27 H33 Cl2 N3 O3 CC(C)(C)C[....
41 4J7E Kd = 14 uM I29 C27 H34 Cl2 N4 O3 S CC1=N[C@@]....
42 4LWT ic50 = 3.9 uM 20Q C22 H22 Cl2 N2 O2 CC(=O)N1CC....
43 5J7F - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
44 4HBM Kd = 8.2 nM 0Y7 C23 H25 Cl2 N O4 CC[C@@H](C....
45 3TU1 Ki = 0.25 uM 07G C23 H21 Cl F2 N3 O4 CC(C)(C)NC....
46 2AXI ic50 = 140 nM PRO PHE GLU 6CW LEU ASP TRP GLU PHE DPR n/a n/a
47 5J7G - 6GG C35 H33 Cl2 F N4 O5 c1cc(ccc1C....
48 1T4F - ARG PHE MET ASP TYR TRP GLU GLY LEU n/a n/a
49 3U15 ic50 = 41 nM 03M C20 H14 Cl F2 N3 O2 Cc1c(ccc2c....
50 3FE7 Kd = 75 nM ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 n/a n/a
51 3FEA Kd = 36 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU NH2 n/a n/a
52 2GV2 ic50 = 5 nM ACE PHE MET AIB PM3 6CW GLU 1AC LEU n/a n/a
53 5HMK ic50 = 0.04 uM 62Q C35 H38 F6 N4 O5 CCC[C@@H]1....
54 5TRF Ki = 0.88 nM 7HC C29 H34 Cl2 F N3 O3 CC(C)(C)C[....
55 4WT2 Kd = 39 pM 3UD C37 H41 Cl2 F N2 O7 S C[C@@]1(C[....
56 4OGT ic50 = 0.1 nM 2U6 C33 H36 Cl2 N2 O6 S C[C@]1(C(=....
57 1RV1 ic50 = 0.14 uM IMZ C31 H34 Br2 N4 O4 CCOc1cc(cc....
58 4ODF ic50 = 0.1 nM 2U1 C33 H36 Cl2 N2 O6 S C[C@@]1(C(....
59 4ODE ic50 = 0.1 nM 2U0 C33 H37 Cl2 F N2 O5 S2 C[C@@]1(C[....
60 4OGN ic50 = 0.1 nM 2U5 C34 H38 Cl2 N2 O5 S C[C@@]1(C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2U5; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 2U5 1 1
2 2U1 0.651786 0.943662
3 2U6 0.651786 0.943662
4 2U0 0.535433 0.881579
5 35T 0.535088 0.768293
6 2SW 0.508929 0.871429
7 2TW 0.5 0.863014
8 3UD 0.467153 0.802469
9 0R3 0.460177 0.621622
10 35S 0.459016 0.704225
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OGN; Ligand: 2U5; Similar sites found with APoc: 117
This union binding pocket(no: 1) in the query (biounit: 4ogn.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 3B6C SDN None
4 4UCC ZKW None
5 6MPT C30 None
6 4YV5 SVR None
7 4V2O CLQ None
8 1S8G DAO None
9 5UGW GSH None
10 1MID LAP None
11 5V4R MGT None
12 1UUO BRF None
13 3GZ9 D32 None
14 1UUO FMN None
15 1UUO ORO None
16 3W54 RNB None
17 1TMX HGX None
18 3KO0 TFP None
19 3KP6 SAL None
20 3OGN 3OG None
21 1TZD ADP None
22 4EKQ NPO None
23 3QKD HI0 None
24 1ZEI CRS None
25 4ZGM 32M None
26 1EK6 NAI 1.90476
27 1EK6 UPG 1.90476
28 5E62 Z3Q GAL 5N6 1.90476
29 5E65 5N6 GAL 1.90476
30 2YLD CMO 2.85714
31 1J78 OLA 2.85714
32 5AZC PGT 2.85714
33 2YIV YIV 2.85714
34 1NU4 MLA 3.09278
35 1Q7E MET 3.80952
36 3KMZ EQO 3.80952
37 1M2Z BOG 4.7619
38 2Q2Y MKR 4.7619
39 2Q2Y ADP 4.7619
40 1RVX SIA GAL NAG 4.7619
41 2QHD DAO 4.7619
42 2FAH MLA 4.7619
43 5UC1 486 4.7619
44 1NHZ 486 4.7619
45 2XXP DSL 4.7619
46 4F4S EFO 5.26316
47 6BMS POV 5.71429
48 6BR8 6OU 5.71429
49 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.71429
50 4WGF HX2 5.71429
51 5C1M OLC 5.71429
52 5NTP 98E 5.71429
53 2I0G I0G 5.71429
54 4INI AMP 5.71429
55 5IXK 6EW 5.71429
56 5OCM 9RH 5.71429
57 4IF4 BEF 5.71429
58 2GWH PCI 6.66667
59 4MNS 2AX 6.66667
60 2HHP FLC 6.66667
61 4RW3 SHV 6.66667
62 1XZ3 ICF 6.66667
63 3AI3 SOL 6.66667
64 3R6K FUC GAL GLA 7.61905
65 1JQ9 PHE LEU SER TYR LYS 7.61905
66 1DKF BMS 7.61905
67 2BJ4 OHT 7.61905
68 4UCI ADN 7.61905
69 1K7L 544 7.61905
70 2NPA MMB 7.61905
71 3QLM PLM 7.61905
72 2Z9I GLY ALA THR VAL 7.61905
73 3SQP 3J8 7.61905
74 4QWT ACD 7.61905
75 3FEI CTM 7.61905
76 2YP9 SIA CMO 7.61905
77 4JX1 CAH 7.61905
78 3E70 GDP 8.57143
79 1JPA ANP 8.57143
80 3LXI CAM 8.57143
81 4YDQ HFG 8.57143
82 4YDQ ANP 8.57143
83 2AK3 AMP 8.57143
84 4JD3 COA 8.57143
85 4JD3 PLM 8.57143
86 5J6D 6H5 9.52381
87 5OSW DIU 10.4762
88 4OIV XX9 10.4762
89 2OFD NGA 10.4762
90 2WOR 2AN 11.4286
91 2XSU PIE 11.4286
92 4OGQ 7PH 11.7647
93 4OGQ 1O2 11.7647
94 4OGQ SQD 11.7647
95 3N1S 5GP 12.381
96 2Q4X HMH 12.381
97 4IA6 EIC 13.3333
98 5W7B MYR 13.3333
99 4YSX E23 13.3333
100 5O6Y 5YA 13.3333
101 1DMH LIO 13.3333
102 5Z84 CHD 13.6986
103 3R4S SIA 14.2857
104 5LWY OLB 15.2381
105 5LX9 OLB 15.2381
106 4MRP GSH 15.2381
107 1LNX URI 17.284
108 5AAV GW5 20.9524
109 2QE4 JJ3 20.9524
110 4MG9 27K 20.9524
111 1SR7 MOF 23.8095
112 4OAR 2S0 23.8095
113 6CB2 OLC 24.7619
114 2OBD PCW 29.5238
115 2BCG GER 31.4286
116 5EW9 5VC 33.3333
117 5NNT DPV 43.2432
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