Receptor
PDB id Resolution Class Description Source Keywords
4OHA 1.42 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF T877A-AR-LBD BOUND WITH CO-REGULATOR PE HOMO SAPIENS ALPHA-HELIX HORMONE/GROWTH FACTOR RECEPTOR PHOSPHORYLATIONRECEPTOR-PEPTIDE COMPLEX SIGNAL TRANSDUCTION
Ref.: IDENTIFICATION OF A NEW ANDROGEN RECEPTOR (AR) CO-R BUD31 AND RELATED PEPTIDES TO SUPPRESS WILD-TYPE AN AR-MEDIATED PROSTATE CANCER GROWTH VIA PEPTIDE SCRE X-RAY STRUCTURE ANALYSIS. MOL ONCOL V. 8 1575 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1002;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
HFT A:1001;
Valid;
none;
submit data
292.211 C11 H11 F3 N2 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V49 1.7 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF AR LBD WITH ACTIVATOR PEPTIDE AND SARM INHIBITO HOMO SAPIENS DIARYLHYDANTOIN SYNTHESIS SARM ANTIANDROGEN LIGAND BINDIDOMAIN TESTOSTERONE DIHYDROTESTOSTERONE TRANSCRIPTION S(SELECTIVE ANDROGEN RECEPTOR MODULATOR)
Ref.: DISCOVERY OF DIARYLHYDANTOINS AS NEW SELECTIVE ANDR RECEPTOR MODULATORS. J.MED.CHEM. V. 55 8225 2012
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
33 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
50% Homology Family (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 6W9M - TUV C22 H28 O4 C[C@@H]1C[....
36 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
37 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
38 5MWY Ki = 100 nM YNU C24 H30 O6 C[C@]12CCC....
39 5MWP Ki = 31.6 nM ECV C20 H18 F N3 O5 CNC(=O)C[C....
40 6GG8 Ki = 0.79 nM EY8 C18 H16 F N3 O6 S c1cc2c(cc1....
41 6GGG Ki = 0.63 nM EYN C24 H26 F N3 O5 CC(C)Cc1cc....
42 6GEV Ki = 1.9 nM EWN C21 H21 F N2 O4 CC(C)C[C@H....
43 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
44 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
45 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
46 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
47 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
48 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
49 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
50 2A3I - C0R C21 H30 O4 C[C@]12CCC....
51 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
52 5NFT - 8W8 C25 H21 F4 N3 O3 C[C@@H]([C....
53 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
54 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
55 6EL7 - B9T C20 H19 Br F2 N4 O2 C[C@@H]([C....
56 5NFP - 8W5 C25 H34 O6 CCC[C@@H]1....
57 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
58 6EL9 ic50 = 3.8 nM B9W C27 H28 F2 N4 O3 CC(C)[C@@H....
59 6EL6 ic50 = 6.3 nM B9Q C26 H25 F N4 O3 C[C@@H]([C....
60 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
61 6NWL Ki = 43 nM HCY C21 H30 O5 C[C@]12CCC....
62 6W9L - TUS C23 H29 N O5 CC1=N[C@@]....
63 6NWK Ki = 20 nM DEX C22 H29 F O5 C[C@@H]1C[....
64 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
65 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
66 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
67 4LSJ Ki = 0.268 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
68 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HFT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HFT 1 1
2 BHM 0.719298 0.85
3 B67 0.608696 0.75
4 B68 0.594203 0.764706
5 FHM 0.585714 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: HFT; Similar ligands found: 175
No: Ligand Similarity coefficient
1 NU3 0.9070
2 ZRL 0.9064
3 6TJ 0.9059
4 UAY 0.9035
5 NEU 0.9030
6 5NN 0.9019
7 6BK 0.9012
8 AP6 0.9011
9 H4B 0.9004
10 5WT 0.8998
11 H32 0.8997
12 AGI 0.8996
13 YEX 0.8993
14 8M5 0.8976
15 DE7 0.8964
16 3GX 0.8962
17 2QU 0.8952
18 MBP 0.8943
19 3WL 0.8942
20 O9Z 0.8934
21 697 0.8929
22 DT7 0.8917
23 ZSP 0.8916
24 22T 0.8916
25 CDJ 0.8908
26 M3W 0.8907
27 CMG 0.8904
28 GEN 0.8897
29 QR2 0.8894
30 GA2 0.8893
31 ZRK 0.8892
32 KLV 0.8882
33 H2W 0.8880
34 VT3 0.8876
35 3JC 0.8874
36 DX2 0.8871
37 57D 0.8869
38 041 0.8866
39 W8L 0.8866
40 SQM 0.8865
41 X8E 0.8861
42 BHS 0.8856
43 E6Q 0.8856
44 CHQ 0.8854
45 2QV 0.8851
46 92O 0.8847
47 0SY 0.8844
48 PE2 0.8843
49 E9L 0.8842
50 X0T 0.8833
51 NIY 0.8833
52 O9T 0.8831
53 UN4 0.8829
54 M3F 0.8825
55 4L2 0.8822
56 AQN 0.8818
57 4F8 0.8815
58 1QV 0.8814
59 RGK 0.8812
60 AUY 0.8811
61 PIQ 0.8810
62 LU2 0.8808
63 IDD 0.8803
64 H35 0.8801
65 1Q4 0.8801
66 5CX 0.8800
67 CWE 0.8796
68 NYJ 0.8795
69 OA4 0.8793
70 20D 0.8791
71 ZEA 0.8790
72 O9Q 0.8790
73 BIO 0.8788
74 7A9 0.8786
75 FSU 0.8785
76 KMP 0.8781
77 NEO 0.8781
78 2WU 0.8777
79 SSY 0.8775
80 ZHA 0.8773
81 IK1 0.8771
82 DFL 0.8770
83 G6P 0.8769
84 MUX 0.8762
85 BJ4 0.8761
86 WG8 0.8759
87 Q9T 0.8759
88 4ZF 0.8758
89 2PW 0.8757
90 WLH 0.8756
91 K8Y 0.8752
92 L3L 0.8748
93 5XL 0.8746
94 5XM 0.8743
95 S98 0.8740
96 0DF 0.8737
97 1FL 0.8736
98 FER 0.8734
99 IKY 0.8732
100 4AB 0.8727
101 SZ5 0.8726
102 QUE 0.8726
103 HBI 0.8725
104 1V1 0.8722
105 F40 0.8722
106 5B2 0.8719
107 H2B 0.8718
108 EDZ 0.8717
109 LUM 0.8715
110 3D3 0.8715
111 244 0.8713
112 5ZM 0.8713
113 MFR 0.8712
114 SGW 0.8711
115 U19 0.8711
116 78P 0.8709
117 FYR 0.8706
118 CG 0.8705
119 5P3 0.8704
120 34L 0.8703
121 BG6 0.8693
122 DXK 0.8690
123 QC1 0.8689
124 3D8 0.8687
125 MHB 0.8684
126 3F4 0.8681
127 3WK 0.8678
128 DNQ 0.8675
129 TQ1 0.8670
130 5WM 0.8669
131 D64 0.8664
132 5E1 0.8662
133 1DR 0.8656
134 HRD 0.8652
135 64F 0.8651
136 8SK 0.8645
137 GJK 0.8642
138 5E5 0.8637
139 RDT 0.8636
140 EMU 0.8635
141 BGU 0.8633
142 AC2 0.8632
143 DT9 0.8632
144 YE7 0.8631
145 3WJ 0.8626
146 8G6 0.8626
147 PJK 0.8621
148 FNT 0.8618
149 S60 0.8616
150 NRA 0.8615
151 FY8 0.8612
152 B61 0.8607
153 GNG 0.8602
154 GVI 0.8602
155 LFN 0.8602
156 CX6 0.8602
157 3Y7 0.8601
158 18E 0.8601
159 M9K 0.8598
160 P4L 0.8596
161 LOT 0.8595
162 CC6 0.8595
163 2AN 0.8593
164 R4E 0.8590
165 B2L 0.8584
166 UL1 0.8583
167 7L4 0.8582
168 9OF 0.8579
169 PBG 0.8563
170 JF8 0.8553
171 WUB 0.8552
172 8HH 0.8550
173 G2V 0.8538
174 5WS 0.8535
175 56N 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V49; Ligand: PK0; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 3v49.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 6.55022
2 2QZO KN1 31.0078
3 2QA8 GEN 31.0078
4 2QA8 GEN 31.0078
5 4TV1 36M 31.0757
6 4TUZ 36J 31.3725
7 4TUZ 36J 31.3725
8 1YYE 196 31.5789
9 1YYE 196 31.5789
10 3UUD EST 31.8725
11 3UUD EST 31.8725
12 3UUD EST 31.8725
13 3UUD EST 31.8725
14 1U3R 338 35.2697
15 1U3R 338 35.2697
APoc FAQ
Feedback