Receptor
PDB id Resolution Class Description Source Keywords
6K3N 1.97 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN ESTROGEN-RELATED RECEPTOR GAMMA L BINDING DOMAIN COMPLEX WITH BPA-MONOF HOMO SAPIENS TRANSCRIPTION
Ref.: EVALUATION OF THE INFLUENCE OF HALOGENATION ON THE OF BISPHENOL A TO THE ESTROGEN-RELATED RECEPTOR GAM CHEM.RES.TOXICOL. V. 33 889 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CW6 A:501;
 Valid;
 none;
 ic50 = 5.3 nM
246.277 C15 H15 F O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6K3N 1.97 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN ESTROGEN-RELATED RECEPTOR GAMMA L BINDING DOMAIN COMPLEX WITH BPA-MONOF HOMO SAPIENS TRANSCRIPTION
Ref.: EVALUATION OF THE INFLUENCE OF HALOGENATION ON THE OF BISPHENOL A TO THE ESTROGEN-RELATED RECEPTOR GAM CHEM.RES.TOXICOL. V. 33 889 2020
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
2 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
3 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
4 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
5 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
6 1S9P - DES C18 H20 O2 CC/C(=C(/C....
7 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
8 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
9 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
10 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
11 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
12 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
13 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
14 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
15 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
16 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
17 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
2 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
3 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
4 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
5 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
6 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
7 1S9P - DES C18 H20 O2 CC/C(=C(/C....
8 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
9 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
10 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
11 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
12 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
13 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
14 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
15 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
16 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
17 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
18 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
50% Homology Family (101)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 6WOK ic50 = 1.6 nM U6D C28 H33 F4 N3 O C[C@@H]1Cc....
3 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
4 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
5 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
6 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
7 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
8 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
9 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
10 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
11 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
12 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
13 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
14 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
15 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
16 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
17 5U2B - 6WV C24 H29 N O C[C@]12CC[....
18 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
19 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
20 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
21 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
22 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
23 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
24 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
25 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
26 2QE4 Ki = 11 nM JJ3 C20 H22 O4 COCc1cc(cc....
27 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
28 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
29 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
30 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
31 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
32 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
33 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
34 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
35 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
36 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
37 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
38 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
39 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
40 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
41 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
42 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
43 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
44 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
45 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
46 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
47 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
48 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
49 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
50 6PET - G9J C22 H17 I O3 CC1=C([C@@....
51 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
52 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
53 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
54 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
55 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
56 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
57 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
58 2AYR Ki = 0.51 nM L4G C30 H31 N O5 S CS(=O)(=O)....
59 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
60 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
61 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
62 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
63 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
64 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
65 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
66 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
67 1FBY Kd = 1.5 nM 9CR C20 H28 O2 CC1=C(C(CC....
68 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
69 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
70 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
71 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
72 2JJ3 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
73 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
74 5TOA - EST C18 H24 O2 C[C@]12CC[....
75 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
76 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
77 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
78 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
79 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
80 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
81 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
82 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
83 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
84 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
85 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
86 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
87 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
88 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
89 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
90 1S9P - DES C18 H20 O2 CC/C(=C(/C....
91 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
92 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
93 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
94 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
95 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
96 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
97 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
98 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
99 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
100 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
101 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CW6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CW6 1 1
2 2OH 0.555556 0.769231
3 1OH 0.454545 0.692308
Similar Ligands (3D)
Ligand no: 1; Ligand: CW6; Similar ligands found: 118
No: Ligand Similarity coefficient
1 0QR 0.9580
2 H48 0.9520
3 H3W 0.9517
4 DBE 0.9489
5 6JD 0.9457
6 SFY 0.9427
7 VJP 0.9326
8 0D1 0.9290
9 YTZ 0.9271
10 XDH 0.9255
11 XDI 0.9248
12 S46 0.9239
13 B2K 0.9223
14 GVQ 0.9219
15 M2E 0.9202
16 08D 0.9118
17 A8K 0.9096
18 WDT 0.9094
19 RV1 0.9084
20 A08 0.9073
21 22F 0.9068
22 0OY 0.9058
23 AX4 0.9051
24 F91 0.9049
25 27N 0.9044
26 BZQ 0.9040
27 62P 0.9039
28 4EU 0.9033
29 BZM 0.9017
30 C6Z 0.8989
31 27M 0.8987
32 TQL 0.8985
33 TBL 0.8959
34 G1N 0.8957
35 6WT 0.8950
36 PV2 0.8940
37 0OP 0.8928
38 DP4 0.8924
39 QNI 0.8916
40 KUP 0.8914
41 6WS 0.8910
42 P3Z 0.8909
43 EXG 0.8898
44 TCL 0.8893
45 FB4 0.8893
46 11X 0.8878
47 KYN 0.8873
48 TPR 0.8870
49 8OE 0.8863
50 8OB 0.8861
51 0OM 0.8856
52 DCN 0.8850
53 7Y3 0.8841
54 848 0.8834
55 FPL 0.8833
56 5R8 0.8830
57 0QA 0.8829
58 AX8 0.8827
59 0UT 0.8820
60 CH8 0.8807
61 L12 0.8805
62 BC3 0.8805
63 OJD 0.8800
64 AXZ 0.8797
65 4WF 0.8796
66 1HR 0.8791
67 S0F 0.8791
68 2JX 0.8777
69 M5B 0.8767
70 MJ5 0.8767
71 JA3 0.8766
72 IM4 0.8764
73 HX8 0.8759
74 FT1 0.8749
75 B5A 0.8744
76 69K 0.8739
77 RE4 0.8738
78 CUQ 0.8725
79 E9P 0.8720
80 AEY 0.8718
81 DY8 0.8717
82 2BI 0.8716
83 DI9 0.8712
84 0OO 0.8710
85 QTV 0.8694
86 JF5 0.8692
87 XYS XYS 0.8691
88 FT2 0.8674
89 1CM 0.8674
90 IGP 0.8667
91 MYT 0.8665
92 KPV 0.8665
93 4MP 0.8664
94 GNW 0.8660
95 1EQ 0.8655
96 CWP 0.8651
97 QTS 0.8650
98 RNK 0.8649
99 A18 0.8646
100 Q9P 0.8628
101 ON1 0.8627
102 VIB 0.8624
103 NBB 0.8623
104 MQS 0.8622
105 STS 0.8622
106 0QX 0.8613
107 RK4 0.8604
108 EGT 0.8603
109 3IP 0.8600
110 BGK 0.8599
111 IWH 0.8595
112 25K 0.8593
113 2HI 0.8592
114 A4V 0.8584
115 PV8 0.8557
116 JTY 0.8545
117 7BX 0.8528
118 EXP 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6K3N; Ligand: CW6; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 6k3n.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5HCV 60R 34.3612
2 2A3I C0R 34.3612
3 5HCV 60R 34.3612
4 5HCV 60R 34.3612
5 5L7G 6QE 34.8018
6 4UDB CV7 34.8018
7 6GGG EYN 34.8018
8 1M2Z DEX 37.0044
9 1M2Z DEX 37.0044
10 4LSJ LSJ 37.4449
11 4LSJ LSJ 37.4449
12 3RY9 1CA 37.4449
13 3RY9 1CA 37.4449
14 2Q1H AS4 37.8855
15 4OAR 2S0 38.326
16 3GN8 DEX 38.7665
17 3GN8 DEX 38.7665
18 6W9K TUA 38.7665
19 5UFS 1TA 38.7665
20 5UFS 1TA 38.7665
21 6NWK DEX 39.2071
22 4P6X HCY 42.8571
23 4P6X HCY 42.8571
24 4P6X HCY 42.8571
25 4P6X HCY 42.8571
26 4P6X HCY 42.8571
27 4E2J MOF 50
28 4E2J MOF 50
29 4P6W MOF 50
Pocket No.: 2; Query (leader) PDB : 6K3N; Ligand: CW6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6k3n.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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