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Showing PDB: 3BFU

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Receptor | Ligand | View in 3D

Family: 90% | 70% | 50% | site

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      Structure Biounit | Ligand Information

PDB           : .ZIP | .CSV

Family 90% : .ZIP | .CSV

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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
3BFU	1.95 Å	NON-ENZYME: SIGNAL_HORMONE	STRUCTURE OF THE LIGAND-BINDING CORE OF GLUR2 IN COMPLEX WIT AGONIST (R)-TDPA AT 1.95 A RESOLUTION	RATTUS NORVEGICUS	AMPA RECEPTOR GLUR2 LIGAND-BINDING CORE AGONIST (R)-TDPAALTERNATIVE SPLICING CELL JUNCTION ENDOPLASMIC RETICULUMGLYCOPROTEIN ION TRANSPORT IONIC CHANNEL LIPOPROTEIN MEPALMITATE PHOSPHOPROTEIN POSTSYNAPTIC CELL MEMBRANE RNA SYNAPSE TRANSMEMBRANE TRANSPORT MEMBRANE PROTEIN
Ref.:	STRUCTURES OF THE LIGAND-BINDING CORE OF IGLUR2 IN WITH THE AGONISTS (R)- AND (S)-2-AMINO-3-(4-HYDROXY-1,2,5-THIADIAZOL-3-YL)PROP ACID EXPLAIN THEIR UNUSUAL EQUIPOTENCY. J.MED.CHEM. V. 51 1459 2008

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
R2P	A:264; B:264; C:264; D:264;	Valid; Valid; Valid; Valid;	none; none; none; none;	Ki = 531 nM		189.192	C5 H7 N3 O3 S	C(c1c...

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90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
1M5B	1.85 Å	NON-ENZYME: SIGNAL_HORMONE	X-RAY STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) IN WITH 2-ME-TET-AMPA AT 1.85 A RESOLUTION.	RATTUS NORVEGICUS	IONOTROPIC GLUTAMATE RECEPTOR GLUR2 LIGAND BINDING CORE ACOMPLEX MEMBRANE PROTEIN
Ref.:	STRUCTURAL BASIS FOR AMPA RECEPTOR ACTIVATION AND L SELECTIVITY: CRYSTAL STRUCTURES OF FIVE AGONIST COM WITH THE GLUR2 LIGAND-BINDING CORE J.MOL.BIOL. V. 322 93 2002

Members (171)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 301 families.
1	4O3B	Ki = 0.82 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
2	5CBS	Kd = 3.9 uM	E42	C15 H15 N O3	c1cc(cc(c1....
3	3PD8	Ki = 108 nM	HA7	C7 H8 N2 O4	C1CN[C@@H]....
4	1P1O	Kd = 1.74 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
5	1MQH	ic50 = 0.3 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
6	1FTK	ic50 = 14.5 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
7	3TKD	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
8	1M5F	ic50 = 14.8 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
9	5FTI	-	GLU	C5 H9 N O4	C(CC(=O)O)....
10	1XHY	Ki = 624 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
11	1M5C	ic50 = 0.5 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
12	1SYI	Ki = 3330 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
13	5O9A	-	7M6	C9 H10 Cl F N2 O2 S	c1cc2c(cc1....
14	1MY3	-	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
15	3ILU	-	HFZ	C8 H8 F3 N3 O4 S2	c1c(c(cc2c....
16	3PMV	-	557	C17 H22 F3 N3 O3 S	C[C@H](CNS....
17	5H8S	-	5YC	C15 H16 N4 O S	CCN(CC1=CC....
18	6HC9	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
19	2XHD	-	GLU	C5 H9 N O4	C(CC(=O)O)....
20	3B7D	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
21	4U1Z	-	KAI	C10 H15 N O4	CC(=C)[C@H....
22	1WVJ	Ki = 185 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
23	1P1U	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
24	4Q30	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
25	4U23	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
26	6Q60	-	HJH	C6 H10 N4 O3	Cn1nc(c(n1....
27	1MQG	ic50 = 0.52 uM	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
28	3BBR	-	BHY	C20 H28 N2 O4 S2	C[C@@H](CN....
29	3LSF	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
30	3PMX	-	808	C18 H20 F3 N O3 S	CC(C)S(=O)....
31	2ANJ	-	KAI	C10 H15 N O4	CC(=C)[C@H....
32	2XX8	-	1NE	C17 H18 F3 N3 O	CN(C)C(=O)....
33	1P1Q	Kd = 12.8 uM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
34	2AL5	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
35	5YBG	ic50 = 0.03 uM	8SO	C21 H30 N2 O4 S2	C[C@@H](CN....
36	1M5E	ic50 = 20.1 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
37	3BKI	ic50 = 7.6 uM	FQX	C8 H4 N4 O4	c1c2c(cc3c....
38	2AIX	-	U1K	C10 H16 N2 O3 S	CC(C)(C)c1....
39	3B6W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
40	2I3W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
41	3O6H	-	O25	C18 H22 F3 N5 O2 S	CCNCc1cn(n....
42	6HCC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
43	3KGC	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
44	3BFU	Ki = 531 nM	R2P	C5 H7 N3 O3 S	C(c1c(nsn1....
45	3UA8	ic50 = 14 nM	08W	C15 H13 F3 N6 O5 S	CNC(=O)c1c....
46	4LZ7	-	GLU	C5 H9 N O4	C(CC(=O)O)....
47	1FTL	ic50 = 998 nM	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
48	3B6Q	-	GLU	C5 H9 N O4	C(CC(=O)O)....
49	3RN8	-	RN8	C22 H16 N2 O4 S2	CCc1c(c(c(....
50	1P1W	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
51	1MQI	ic50 = 23.53 nM	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
52	3O29	-	O29	C23 H30 F3 N5 O2 S	CN(C)CCNC(....
53	1FTJ	ic50 = 821 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
54	3PD9	Ki = 494 nM	HA5	C7 H8 N2 O4	C1c2c(onc2....
55	1M5B	ic50 = 9.7 nM	BN1	C8 H10 N6 O4	Cn1nc(nn1)....
56	6HCA	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
57	3EN3	-	KAI	C10 H15 N O4	CC(=C)[C@H....
58	1SYH	Ki = 393 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
59	4X48	-	XPF	C18 H20 N2 O4 S2	CC(C)S(=O)....
60	3H6W	-	NS7	C19 H29 N3 O4 S2	Cc1cc2c(cc....
61	1MY4	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
62	4IGT	Kd = 12.8 nM	3ZA	C9 H16 N2 O6	CN(C(=O)CC....
63	3M3L	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
64	6GL4	-	GLU	C5 H9 N O4	C(CC(=O)O)....
65	5CBR	Kd = 1.8 uM	4ZK	C14 H12 Cl2 N2 O3	c1c(cc(c(c....
66	4GXS	-	0YS	C18 H21 Cl2 N3 O9	c1c(cc(c(c....
67	4U21	-	FWF	C24 H36 N2 O4 S2	C[C@@H](CN....
68	4YMA	-	4E5	C12 H13 N O5	c1c(cc(cc1....
69	1FW0	-	KAI	C10 H15 N O4	CC(=C)[C@H....
70	1LB8	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
71	3FAS	Ki = 171 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
72	4U22	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
73	6FQJ	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
74	4ISU	Ki = 0.21 mM	IKM	C12 H14 N2 O6	C1C=C[C@H]....
75	1MXU	ic50 = 4 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
76	4U4X	Kd = 9.8 uM	3C2	C8 H11 N3 O2 S	CCN1CNS(=O....
77	1MM7	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
78	2XX9	-	1NF	C19 H19 F4 N3 O	c1cc(c(cc1....
79	3M3K	-	GLU	C5 H9 N O4	C(CC(=O)O)....
80	2XXH	-	1NG	C20 H22 F3 N3 O	c1cc(ccc1C....
81	5ZG3	Ki = 0.061 uM	9C6	C19 H16 N2 O3 S	c1ccc(cc1)....
82	5FHM	-	5XP	C15 H17 N7 O4	c1cc(cc(c1....
83	4N07	Kd = 0.35 uM	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
84	3IJO	-	GLU	C5 H9 N O4	C(CC(=O)O)....
85	3RNN	-	RNN	C16 H28 N2 O4 S2	CC(C)S(=O)....
86	2AL4	-	QUS	C5 H7 N3 O5	C([C@@H](C....
87	4LZ5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
88	4U4S	Kd = 1200 uM	3C1	C8 H11 N3 O2 S	CCN1CNS(=O....
89	4G8M	Kd = 12.8 nM	G8M	C7 H11 N O4	C1C[C@@H](....
90	3H6T	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
91	3O6G	-	O27	C23 H28 F3 N5 O2 S	C1CCc2c(c(....
92	1NNP	-	CE2	C10 H15 N2 O4	CC(C)(C)c1....
93	5YBF	Kd = 543 nM	8SR	C16 H17 F3 N4 O2 S	Cc1cc(nn1C....
94	1P1N	Kd = 0.16 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
95	1M5D	ic50 = 9.2 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
96	5ZG1	Ki = 0.019 uM	9C0	C17 H20 N2 O2 S	CC(C)(C)c1....
97	3IK6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
98	2XXI	-	JAC	C18 H18 F3 N3 O2	c1cc(ccc1C....
99	4O3A	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
100	3B6T	-	QUS	C5 H7 N3 O5	C([C@@H](C....
101	6GIV	-	GLU	C5 H9 N O4	C(CC(=O)O)....
102	4FAT	-	GLU	C5 H9 N O4	C(CC(=O)O)....
103	3H6U	-	NS3	C18 H28 N4 O4 S2	Cc1cc2c(cc....
104	1NNK	ic50 = 3.5 uM	CE2	C10 H15 N2 O4	CC(C)(C)c1....
105	3FAT	Kd = 22.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
106	3T9X	-	GLU	C5 H9 N O4	C(CC(=O)O)....
107	1MY2	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
108	3ILT	-	TRU	C8 H8 Cl3 N3 O4 S2	c1c2c(cc(c....
109	3O6I	-	O26	C20 H29 N5 O2 S	CC(C)(C)c1....
110	3DLN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
111	3RTW	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
112	1MQD	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
113	3T93	-	GLU	C5 H9 N O4	C(CC(=O)O)....
114	6Q54	-	HJ8	C7 H12 N4 O3	CCn1c(c(nn....
115	6HCB	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
116	4F29	Ki = 0.168 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
117	1MS7	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
118	3R7X	ic50 = 0.082 uM	QSN	C12 H10 N6 O6 S	CS(=O)(=O)....
119	3BFT	Ki = 323 nM	S2P	C5 H7 N3 O3 S	C(c1c(nsn1....
120	6FQH	-	E2Q	C12 H8 N4 O6 S	c1cc2c(c(c....
121	5JEI	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
122	3O28	-	O28	C19 H21 F3 N4 O2 S	C1CCc2c(c(....
123	4IY6	-	MQS	C15 H17 N3 O	C[C@H]1CCC....
124	3LSL	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
125	2XX7	-	1ND	C19 H20 F3 N3 O	c1cc(ccc1C....
126	1FTM	Kd = 24.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
127	2GFE	-	GLU	C5 H9 N O4	C(CC(=O)O)....
128	4F31	Ki = 2.08 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
129	5ZG2	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
130	3T9U	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
131	3T96	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
132	3KFM	-	KAI	C10 H15 N O4	CC(=C)[C@H....
133	2I3V	-	GLU	C5 H9 N O4	C(CC(=O)O)....
134	3T9H	-	KAI	C10 H15 N O4	CC(=C)[C@H....
135	3PMW	-	G69	C18 H22 F3 N3 O3 S	CC(C)S(=O)....
136	3H6V	-	NS6	C18 H27 N3 O4 S2	CN1CCN(CC1....
137	1LBB	-	KAI	C10 H15 N O4	CC(=C)[C@H....
138	5BUU	-	4V6	C10 H13 Cl N2 O2 S	C[C@@H]1N(....
139	3H03	ic50 = 135 uM	UBP	C10 H13 N3 O6	C1=CN(C(=O....
140	6FQK	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
141	1LB9	-	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
142	1N0T	ic50 = 12.2 uM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
143	5ZG0	Ki = 0.082 uM	9C3	C16 H18 N2 O3 S	CC(C)Oc1cc....
144	3T9V	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
145	1GR2	-	KAI	C10 H15 N O4	CC(=C)[C@H....
146	5OEW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
147	3IL1	-	GLU	C5 H9 N O4	C(CC(=O)O)....
148	3DP6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
149	4O3C	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
150	3RTF	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
151	6FAZ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
152	1MM6	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
153	4F3G	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
154	4IY5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
155	4F39	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
156	5FHO	-	5XN	C14 H14 Cl N6 O4	c1cc(cc(c1....
157	6HCH	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
158	2P2A	Ki = 0.75 uM	MP9	C14 H14 N6 O4	c1ccc(cc1)....
159	3TZA	Ki = 3.15 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
160	5NIH	Ki = 134 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
161	3O2A	-	O30	C22 H28 F3 N5 O2 S	C1CCc2c(c(....
162	4LZ8	-	1YX	C19 H27 F N4 O4 S	CC(C)S(=O)....
163	1MQJ	ic50 = 4.76 uM	HWD	C7 H9 N3 O4	C1=CN(C(=O....
164	5NG9	Ki = 191 nM	8VN	C7 H8 N2 O5	C1[C@H]2[C....
165	5NS9	-	GLU	C5 H9 N O4	C(CC(=O)O)....
166	4F1Y	Kd = 0.96 uM	CNI	C9 H2 N4 O4	C1=C(C(=CC....
167	5ELV	Kd = 0.16 uM	5PX	C10 H12 N2 O3 S	c1cc2c(cc1....
168	4U1O	-	KAI	C10 H15 N O4	CC(=C)[C@H....
169	1LBC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
170	3TDJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
171	5FHN	-	5XO	C15 H16 N6 O4	Cc1cccc(c1....

70% Homology Family (252)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 221 families.
1	4O3B	Ki = 0.82 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
2	5CBS	Kd = 3.9 uM	E42	C15 H15 N O3	c1cc(cc(c1....
3	3PD8	Ki = 108 nM	HA7	C7 H8 N2 O4	C1CN[C@@H]....
4	1P1O	Kd = 1.74 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
5	1MQH	ic50 = 0.3 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
6	1FTK	ic50 = 14.5 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
7	3TKD	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
8	1M5F	ic50 = 14.8 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
9	5FTI	-	GLU	C5 H9 N O4	C(CC(=O)O)....
10	1XHY	Ki = 624 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
11	1M5C	ic50 = 0.5 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
12	1SYI	Ki = 3330 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
13	5O9A	-	7M6	C9 H10 Cl F N2 O2 S	c1cc2c(cc1....
14	1MY3	-	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
15	3ILU	-	HFZ	C8 H8 F3 N3 O4 S2	c1c(c(cc2c....
16	3PMV	-	557	C17 H22 F3 N3 O3 S	C[C@H](CNS....
17	5H8S	-	5YC	C15 H16 N4 O S	CCN(CC1=CC....
18	6HC9	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
19	2XHD	-	GLU	C5 H9 N O4	C(CC(=O)O)....
20	3B7D	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
21	4U1Z	-	KAI	C10 H15 N O4	CC(=C)[C@H....
22	1WVJ	Ki = 185 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
23	1P1U	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
24	4Q30	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
25	4U23	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
26	6Q60	-	HJH	C6 H10 N4 O3	Cn1nc(c(n1....
27	1MQG	ic50 = 0.52 uM	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
28	3BBR	-	BHY	C20 H28 N2 O4 S2	C[C@@H](CN....
29	3LSF	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
30	3PMX	-	808	C18 H20 F3 N O3 S	CC(C)S(=O)....
31	2ANJ	-	KAI	C10 H15 N O4	CC(=C)[C@H....
32	2XX8	-	1NE	C17 H18 F3 N3 O	CN(C)C(=O)....
33	1P1Q	Kd = 12.8 uM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
34	2AL5	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
35	5YBG	ic50 = 0.03 uM	8SO	C21 H30 N2 O4 S2	C[C@@H](CN....
36	1M5E	ic50 = 20.1 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
37	3BKI	ic50 = 7.6 uM	FQX	C8 H4 N4 O4	c1c2c(cc3c....
38	2AIX	-	U1K	C10 H16 N2 O3 S	CC(C)(C)c1....
39	3B6W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
40	2I3W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
41	3O6H	-	O25	C18 H22 F3 N5 O2 S	CCNCc1cn(n....
42	6HCC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
43	3KGC	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
44	3BFU	Ki = 531 nM	R2P	C5 H7 N3 O3 S	C(c1c(nsn1....
45	3UA8	ic50 = 14 nM	08W	C15 H13 F3 N6 O5 S	CNC(=O)c1c....
46	4LZ7	-	GLU	C5 H9 N O4	C(CC(=O)O)....
47	1FTL	ic50 = 998 nM	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
48	3B6Q	-	GLU	C5 H9 N O4	C(CC(=O)O)....
49	3RN8	-	RN8	C22 H16 N2 O4 S2	CCc1c(c(c(....
50	1P1W	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
51	1MQI	ic50 = 23.53 nM	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
52	3O29	-	O29	C23 H30 F3 N5 O2 S	CN(C)CCNC(....
53	1FTJ	ic50 = 821 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
54	3PD9	Ki = 494 nM	HA5	C7 H8 N2 O4	C1c2c(onc2....
55	1M5B	ic50 = 9.7 nM	BN1	C8 H10 N6 O4	Cn1nc(nn1)....
56	6HCA	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
57	3EN3	-	KAI	C10 H15 N O4	CC(=C)[C@H....
58	1SYH	Ki = 393 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
59	4X48	-	XPF	C18 H20 N2 O4 S2	CC(C)S(=O)....
60	3H6W	-	NS7	C19 H29 N3 O4 S2	Cc1cc2c(cc....
61	1MY4	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
62	4IGT	Kd = 12.8 nM	3ZA	C9 H16 N2 O6	CN(C(=O)CC....
63	3M3L	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
64	6GL4	-	GLU	C5 H9 N O4	C(CC(=O)O)....
65	5CBR	Kd = 1.8 uM	4ZK	C14 H12 Cl2 N2 O3	c1c(cc(c(c....
66	4GXS	-	0YS	C18 H21 Cl2 N3 O9	c1c(cc(c(c....
67	4U21	-	FWF	C24 H36 N2 O4 S2	C[C@@H](CN....
68	4YMA	-	4E5	C12 H13 N O5	c1c(cc(cc1....
69	1FW0	-	KAI	C10 H15 N O4	CC(=C)[C@H....
70	1LB8	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
71	3FAS	Ki = 171 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
72	4U22	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
73	6FQJ	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
74	4ISU	Ki = 0.21 mM	IKM	C12 H14 N2 O6	C1C=C[C@H]....
75	1MXU	ic50 = 4 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
76	4U4X	Kd = 9.8 uM	3C2	C8 H11 N3 O2 S	CCN1CNS(=O....
77	1MM7	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
78	2XX9	-	1NF	C19 H19 F4 N3 O	c1cc(c(cc1....
79	3M3K	-	GLU	C5 H9 N O4	C(CC(=O)O)....
80	2XXH	-	1NG	C20 H22 F3 N3 O	c1cc(ccc1C....
81	5ZG3	Ki = 0.061 uM	9C6	C19 H16 N2 O3 S	c1ccc(cc1)....
82	5FHM	-	5XP	C15 H17 N7 O4	c1cc(cc(c1....
83	4N07	Kd = 0.35 uM	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
84	3IJO	-	GLU	C5 H9 N O4	C(CC(=O)O)....
85	3RNN	-	RNN	C16 H28 N2 O4 S2	CC(C)S(=O)....
86	2AL4	-	QUS	C5 H7 N3 O5	C([C@@H](C....
87	4LZ5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
88	4U4S	Kd = 1200 uM	3C1	C8 H11 N3 O2 S	CCN1CNS(=O....
89	4G8M	Kd = 12.8 nM	G8M	C7 H11 N O4	C1C[C@@H](....
90	3H6T	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
91	3O6G	-	O27	C23 H28 F3 N5 O2 S	C1CCc2c(c(....
92	1NNP	-	CE2	C10 H15 N2 O4	CC(C)(C)c1....
93	5YBF	Kd = 543 nM	8SR	C16 H17 F3 N4 O2 S	Cc1cc(nn1C....
94	1P1N	Kd = 0.16 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
95	1M5D	ic50 = 9.2 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
96	5ZG1	Ki = 0.019 uM	9C0	C17 H20 N2 O2 S	CC(C)(C)c1....
97	3IK6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
98	2XXI	-	JAC	C18 H18 F3 N3 O2	c1cc(ccc1C....
99	4O3A	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
100	3B6T	-	QUS	C5 H7 N3 O5	C([C@@H](C....
101	6GIV	-	GLU	C5 H9 N O4	C(CC(=O)O)....
102	4FAT	-	GLU	C5 H9 N O4	C(CC(=O)O)....
103	3H6U	-	NS3	C18 H28 N4 O4 S2	Cc1cc2c(cc....
104	1NNK	ic50 = 3.5 uM	CE2	C10 H15 N2 O4	CC(C)(C)c1....
105	3FAT	Kd = 22.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
106	3T9X	-	GLU	C5 H9 N O4	C(CC(=O)O)....
107	1MY2	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
108	3ILT	-	TRU	C8 H8 Cl3 N3 O4 S2	c1c2c(cc(c....
109	3O6I	-	O26	C20 H29 N5 O2 S	CC(C)(C)c1....
110	3DLN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
111	3RTW	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
112	1MQD	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
113	3T93	-	GLU	C5 H9 N O4	C(CC(=O)O)....
114	6Q54	-	HJ8	C7 H12 N4 O3	CCn1c(c(nn....
115	6HCB	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
116	4F29	Ki = 0.168 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
117	1MS7	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
118	3R7X	ic50 = 0.082 uM	QSN	C12 H10 N6 O6 S	CS(=O)(=O)....
119	3BFT	Ki = 323 nM	S2P	C5 H7 N3 O3 S	C(c1c(nsn1....
120	6FQH	-	E2Q	C12 H8 N4 O6 S	c1cc2c(c(c....
121	5JEI	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
122	3O28	-	O28	C19 H21 F3 N4 O2 S	C1CCc2c(c(....
123	4IY6	-	MQS	C15 H17 N3 O	C[C@H]1CCC....
124	3LSL	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
125	2XX7	-	1ND	C19 H20 F3 N3 O	c1cc(ccc1C....
126	1FTM	Kd = 24.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
127	2GFE	-	GLU	C5 H9 N O4	C(CC(=O)O)....
128	4F31	Ki = 2.08 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
129	5ZG2	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
130	3T9U	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
131	3T96	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
132	3KFM	-	KAI	C10 H15 N O4	CC(=C)[C@H....
133	2I3V	-	GLU	C5 H9 N O4	C(CC(=O)O)....
134	3T9H	-	KAI	C10 H15 N O4	CC(=C)[C@H....
135	3PMW	-	G69	C18 H22 F3 N3 O3 S	CC(C)S(=O)....
136	3H6V	-	NS6	C18 H27 N3 O4 S2	CN1CCN(CC1....
137	1LBB	-	KAI	C10 H15 N O4	CC(=C)[C@H....
138	5BUU	-	4V6	C10 H13 Cl N2 O2 S	C[C@@H]1N(....
139	3H03	ic50 = 135 uM	UBP	C10 H13 N3 O6	C1=CN(C(=O....
140	6FQK	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
141	1LB9	-	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
142	1N0T	ic50 = 12.2 uM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
143	5ZG0	Ki = 0.082 uM	9C3	C16 H18 N2 O3 S	CC(C)Oc1cc....
144	3T9V	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
145	1GR2	-	KAI	C10 H15 N O4	CC(=C)[C@H....
146	5OEW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
147	3IL1	-	GLU	C5 H9 N O4	C(CC(=O)O)....
148	3DP6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
149	4O3C	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
150	3RTF	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
151	6FAZ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
152	1MM6	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
153	4F3G	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
154	4IY5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
155	4F39	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
156	5FHO	-	5XN	C14 H14 Cl N6 O4	c1cc(cc(c1....
157	6HCH	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
158	2P2A	Ki = 0.75 uM	MP9	C14 H14 N6 O4	c1ccc(cc1)....
159	3TZA	Ki = 3.15 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
160	5NIH	Ki = 134 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
161	3O2A	-	O30	C22 H28 F3 N5 O2 S	C1CCc2c(c(....
162	4LZ8	-	1YX	C19 H27 F N4 O4 S	CC(C)S(=O)....
163	1MQJ	ic50 = 4.76 uM	HWD	C7 H9 N3 O4	C1=CN(C(=O....
164	5NG9	Ki = 191 nM	8VN	C7 H8 N2 O5	C1[C@H]2[C....
165	5NS9	-	GLU	C5 H9 N O4	C(CC(=O)O)....
166	4F1Y	Kd = 0.96 uM	CNI	C9 H2 N4 O4	C1=C(C(=CC....
167	5ELV	Kd = 0.16 uM	5PX	C10 H12 N2 O3 S	c1cc2c(cc1....
168	4U1O	-	KAI	C10 H15 N O4	CC(=C)[C@H....
169	1LBC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
170	3TDJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
171	5FHN	-	5XO	C15 H16 N6 O4	Cc1cccc(c1....
172	4QF9	Ki = 37.1 uM	35K	C12 H13 N3 O4	c1cc2c(cc1....
173	1TXF	Ki = 57.2 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
174	3GBB	Ki = 126 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
175	5MFQ	-	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
176	3FVN	Ki = 169 nM	9DX	C11 H17 N O7	C1CO[C@@H]....
177	1YCJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
178	3C35	-	KAI	C10 H15 N O4	CC(=C)[C@H....
179	5MFW	-	KAI	C10 H15 N O4	CC(=C)[C@H....
180	3C31	-	KAI	C10 H15 N O4	CC(=C)[C@H....
181	3FV1	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
182	3C34	-	KAI	C10 H15 N O4	CC(=C)[C@H....
183	2F36	-	GLU	C5 H9 N O4	C(CC(=O)O)....
184	3GBA	Ki = 0.848 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
185	6SBT	Ki = 43 nM	L5H	C19 H12 F3 N5 O3	c1ccc(cc1)....
186	3FV2	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
187	2QS4	Kd = 38 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
188	2QS3	Kd = 1.4 nM	UBE	C20 H19 N3 O6 S	CC1=CN(C(=....
189	2OJT	-	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
190	3C33	-	KAI	C10 H15 N O4	CC(=C)[C@H....
191	2WKY	Ki = 2.57 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
192	2PBW	Ki = 5.56 nM	DOQ	C15 H21 N O6	C[C@H](C=C....
193	4YMB	Ki = 0.62 uM	4E7	C15 H19 N O4	CCC[C@@H]1....
194	6FZ4	Ki = 1.12 uM	EC8	C16 H9 F4 N3 O4	c1ccc(c(c1....
195	3FVG	Ki = 128 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
196	3C36	-	KAI	C10 H15 N O4	CC(=C)[C@H....
197	2F34	Kd = 0.13 uM	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
198	3C32	-	KAI	C10 H15 N O4	CC(=C)[C@H....
199	2QS2	Kd = 186 nM	UBF	C13 H12 Br N3 O6 S	c1csc(c1CN....
200	4DLD	Ki = 1.5 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
201	3FVK	Ki = 1.5 nM	8DX	C11 H17 N O7	C1[C@@H](C....
202	2ZNU	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
203	3S2V	Ki = 157 nM	3HU	C15 H13 N3 O6 S2	c1csc(c1CN....
204	2QS1	Kd = 33 nM	UB1	C14 H13 Br2 N3 O6 S	CC1=CN(C(=....
205	4E0X	-	KAI	C10 H15 N O4	CC(=C)[C@H....
206	5MFV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
207	2ZNT	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
208	2F35	Kd = 3.94 uM	UBC	C15 H15 N3 O6	c1ccc(c(c1....
209	5NEB	Ki = 17 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
210	1VSO	Ki = 18980 nM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
211	6JMV	-	SYM	C6 H10 N O4	C[C@H](C[C....
212	4MH5	Ki = 7.43 uM	GGL	C5 H9 N O4	C(CC(=O)O)....
213	3U92	-	KAI	C10 H15 N O4	CC(=C)[C@H....
214	4E0W	-	KAI	C10 H15 N O4	CC(=C)[C@H....
215	5O4F	Ki = 208 uM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
216	4NWC	Ki = 1.74 uM	2QE	C9 H15 N O6	COC(=O)CC[....
217	4G8N	Kd = 63 nM	G8M	C7 H11 N O4	C1C[C@@H](....
218	6F28	Ki = 2.15 uM	CG8	C10 H14 N4 O4	CN1CC2=C(C....
219	5EHM	-	OEM	C5 H9 N O4	CN[C@H](CC....
220	5EHS	-	2JJ	C5 H12 N O5 P	C(C[C@H](C....
221	5DTB	-	GLU	C5 H9 N O4	C(CC(=O)O)....
222	4F2O	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
223	3DP4	Kd = 43 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
224	4F22	Ki = 30.26 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
225	4F3B	Ki = 1.271 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
226	4F2Q	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
227	3RT8	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
228	3M3F	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
229	3LSX	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
230	3LSW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
231	4H8I	-	11W	C20 H21 N3 O4	c1ccc(cc1)....
232	4BDQ	-	CYS	C3 H7 N O2 S	C([C@@H](C....
233	2XXW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
234	1SD3	-	SYM	C6 H10 N O4	C[C@H](C[C....
235	2XXX	-	GLU	C5 H9 N O4	C(CC(=O)O)....
236	2XXR	-	GLU	C5 H9 N O4	C(CC(=O)O)....
237	3QXM	Ki = 33 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
238	1S9T	Ki = 253 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
239	4BDR	-	KAI	C10 H15 N O4	CC(=C)[C@H....
240	2XXT	-	KAI	C10 H15 N O4	CC(=C)[C@H....
241	5CMM	-	SYM	C6 H10 N O4	C[C@H](C[C....
242	2XXU	-	GLU	C5 H9 N O4	C(CC(=O)O)....
243	4BDN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
244	1S50	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
245	2XXV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
246	5CMK	ic50 = 30 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
247	4BDL	-	GLU	C5 H9 N O4	C(CC(=O)O)....
248	1S7Y	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
249	1TT1	Ki = 64.6 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
250	5IKB	Kd = 1.9 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
251	5DT6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
252	5ICT	-	GLU	C5 H9 N O4	C(CC(=O)O)....

50% Homology Family (259)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 181 families.
1	4O3B	Ki = 0.82 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
2	5CBS	Kd = 3.9 uM	E42	C15 H15 N O3	c1cc(cc(c1....
3	3PD8	Ki = 108 nM	HA7	C7 H8 N2 O4	C1CN[C@@H]....
4	1P1O	Kd = 1.74 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
5	1MQH	ic50 = 0.3 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
6	1FTK	ic50 = 14.5 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
7	3TKD	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
8	1M5F	ic50 = 14.8 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
9	5FTI	-	GLU	C5 H9 N O4	C(CC(=O)O)....
10	1XHY	Ki = 624 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
11	1M5C	ic50 = 0.5 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
12	1SYI	Ki = 3330 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
13	5O9A	-	7M6	C9 H10 Cl F N2 O2 S	c1cc2c(cc1....
14	1MY3	-	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
15	3ILU	-	HFZ	C8 H8 F3 N3 O4 S2	c1c(c(cc2c....
16	3PMV	-	557	C17 H22 F3 N3 O3 S	C[C@H](CNS....
17	5H8S	-	5YC	C15 H16 N4 O S	CCN(CC1=CC....
18	6HC9	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
19	2XHD	-	GLU	C5 H9 N O4	C(CC(=O)O)....
20	3B7D	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
21	4U1Z	-	KAI	C10 H15 N O4	CC(=C)[C@H....
22	1WVJ	Ki = 185 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
23	1P1U	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
24	4Q30	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
25	4U23	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
26	6Q60	-	HJH	C6 H10 N4 O3	Cn1nc(c(n1....
27	1MQG	ic50 = 0.52 uM	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
28	3BBR	-	BHY	C20 H28 N2 O4 S2	C[C@@H](CN....
29	3LSF	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
30	3PMX	-	808	C18 H20 F3 N O3 S	CC(C)S(=O)....
31	2ANJ	-	KAI	C10 H15 N O4	CC(=C)[C@H....
32	2XX8	-	1NE	C17 H18 F3 N3 O	CN(C)C(=O)....
33	1P1Q	Kd = 12.8 uM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
34	2AL5	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
35	5YBG	ic50 = 0.03 uM	8SO	C21 H30 N2 O4 S2	C[C@@H](CN....
36	1M5E	ic50 = 20.1 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
37	3BKI	ic50 = 7.6 uM	FQX	C8 H4 N4 O4	c1c2c(cc3c....
38	2AIX	-	U1K	C10 H16 N2 O3 S	CC(C)(C)c1....
39	3B6W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
40	2I3W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
41	3O6H	-	O25	C18 H22 F3 N5 O2 S	CCNCc1cn(n....
42	6HCC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
43	3KGC	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
44	3BFU	Ki = 531 nM	R2P	C5 H7 N3 O3 S	C(c1c(nsn1....
45	3UA8	ic50 = 14 nM	08W	C15 H13 F3 N6 O5 S	CNC(=O)c1c....
46	4LZ7	-	GLU	C5 H9 N O4	C(CC(=O)O)....
47	1FTL	ic50 = 998 nM	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
48	3B6Q	-	GLU	C5 H9 N O4	C(CC(=O)O)....
49	3RN8	-	RN8	C22 H16 N2 O4 S2	CCc1c(c(c(....
50	1P1W	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
51	1MQI	ic50 = 23.53 nM	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
52	3O29	-	O29	C23 H30 F3 N5 O2 S	CN(C)CCNC(....
53	1FTJ	ic50 = 821 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
54	3PD9	Ki = 494 nM	HA5	C7 H8 N2 O4	C1c2c(onc2....
55	1M5B	ic50 = 9.7 nM	BN1	C8 H10 N6 O4	Cn1nc(nn1)....
56	6HCA	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
57	3EN3	-	KAI	C10 H15 N O4	CC(=C)[C@H....
58	1SYH	Ki = 393 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
59	4X48	-	XPF	C18 H20 N2 O4 S2	CC(C)S(=O)....
60	3H6W	-	NS7	C19 H29 N3 O4 S2	Cc1cc2c(cc....
61	1MY4	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
62	4IGT	Kd = 12.8 nM	3ZA	C9 H16 N2 O6	CN(C(=O)CC....
63	3M3L	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
64	6GL4	-	GLU	C5 H9 N O4	C(CC(=O)O)....
65	5CBR	Kd = 1.8 uM	4ZK	C14 H12 Cl2 N2 O3	c1c(cc(c(c....
66	4GXS	-	0YS	C18 H21 Cl2 N3 O9	c1c(cc(c(c....
67	4U21	-	FWF	C24 H36 N2 O4 S2	C[C@@H](CN....
68	4YMA	-	4E5	C12 H13 N O5	c1c(cc(cc1....
69	1FW0	-	KAI	C10 H15 N O4	CC(=C)[C@H....
70	1LB8	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
71	3FAS	Ki = 171 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
72	4U22	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
73	6FQJ	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
74	4ISU	Ki = 0.21 mM	IKM	C12 H14 N2 O6	C1C=C[C@H]....
75	1MXU	ic50 = 4 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
76	4U4X	Kd = 9.8 uM	3C2	C8 H11 N3 O2 S	CCN1CNS(=O....
77	1MM7	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
78	2XX9	-	1NF	C19 H19 F4 N3 O	c1cc(c(cc1....
79	3M3K	-	GLU	C5 H9 N O4	C(CC(=O)O)....
80	2XXH	-	1NG	C20 H22 F3 N3 O	c1cc(ccc1C....
81	5ZG3	Ki = 0.061 uM	9C6	C19 H16 N2 O3 S	c1ccc(cc1)....
82	5FHM	-	5XP	C15 H17 N7 O4	c1cc(cc(c1....
83	4N07	Kd = 0.35 uM	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
84	3IJO	-	GLU	C5 H9 N O4	C(CC(=O)O)....
85	3RNN	-	RNN	C16 H28 N2 O4 S2	CC(C)S(=O)....
86	2AL4	-	QUS	C5 H7 N3 O5	C([C@@H](C....
87	4LZ5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
88	4U4S	Kd = 1200 uM	3C1	C8 H11 N3 O2 S	CCN1CNS(=O....
89	4G8M	Kd = 12.8 nM	G8M	C7 H11 N O4	C1C[C@@H](....
90	3H6T	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
91	3O6G	-	O27	C23 H28 F3 N5 O2 S	C1CCc2c(c(....
92	1NNP	-	CE2	C10 H15 N2 O4	CC(C)(C)c1....
93	5YBF	Kd = 543 nM	8SR	C16 H17 F3 N4 O2 S	Cc1cc(nn1C....
94	1P1N	Kd = 0.16 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
95	1M5D	ic50 = 9.2 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
96	5ZG1	Ki = 0.019 uM	9C0	C17 H20 N2 O2 S	CC(C)(C)c1....
97	3IK6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
98	2XXI	-	JAC	C18 H18 F3 N3 O2	c1cc(ccc1C....
99	4O3A	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
100	3B6T	-	QUS	C5 H7 N3 O5	C([C@@H](C....
101	6GIV	-	GLU	C5 H9 N O4	C(CC(=O)O)....
102	4FAT	-	GLU	C5 H9 N O4	C(CC(=O)O)....
103	3H6U	-	NS3	C18 H28 N4 O4 S2	Cc1cc2c(cc....
104	1NNK	ic50 = 3.5 uM	CE2	C10 H15 N2 O4	CC(C)(C)c1....
105	3FAT	Kd = 22.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
106	3T9X	-	GLU	C5 H9 N O4	C(CC(=O)O)....
107	1MY2	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
108	3ILT	-	TRU	C8 H8 Cl3 N3 O4 S2	c1c2c(cc(c....
109	3O6I	-	O26	C20 H29 N5 O2 S	CC(C)(C)c1....
110	3DLN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
111	3RTW	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
112	1MQD	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
113	3T93	-	GLU	C5 H9 N O4	C(CC(=O)O)....
114	6Q54	-	HJ8	C7 H12 N4 O3	CCn1c(c(nn....
115	6HCB	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
116	4F29	Ki = 0.168 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
117	1MS7	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
118	3R7X	ic50 = 0.082 uM	QSN	C12 H10 N6 O6 S	CS(=O)(=O)....
119	3BFT	Ki = 323 nM	S2P	C5 H7 N3 O3 S	C(c1c(nsn1....
120	6FQH	-	E2Q	C12 H8 N4 O6 S	c1cc2c(c(c....
121	5JEI	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
122	3O28	-	O28	C19 H21 F3 N4 O2 S	C1CCc2c(c(....
123	4IY6	-	MQS	C15 H17 N3 O	C[C@H]1CCC....
124	3LSL	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
125	2XX7	-	1ND	C19 H20 F3 N3 O	c1cc(ccc1C....
126	1FTM	Kd = 24.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
127	2GFE	-	GLU	C5 H9 N O4	C(CC(=O)O)....
128	4F31	Ki = 2.08 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
129	5ZG2	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
130	3T9U	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
131	3T96	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
132	3KFM	-	KAI	C10 H15 N O4	CC(=C)[C@H....
133	2I3V	-	GLU	C5 H9 N O4	C(CC(=O)O)....
134	3T9H	-	KAI	C10 H15 N O4	CC(=C)[C@H....
135	3PMW	-	G69	C18 H22 F3 N3 O3 S	CC(C)S(=O)....
136	3H6V	-	NS6	C18 H27 N3 O4 S2	CN1CCN(CC1....
137	1LBB	-	KAI	C10 H15 N O4	CC(=C)[C@H....
138	5BUU	-	4V6	C10 H13 Cl N2 O2 S	C[C@@H]1N(....
139	3H03	ic50 = 135 uM	UBP	C10 H13 N3 O6	C1=CN(C(=O....
140	6FQK	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
141	1LB9	-	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
142	1N0T	ic50 = 12.2 uM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
143	5ZG0	Ki = 0.082 uM	9C3	C16 H18 N2 O3 S	CC(C)Oc1cc....
144	3T9V	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
145	1GR2	-	KAI	C10 H15 N O4	CC(=C)[C@H....
146	5OEW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
147	3IL1	-	GLU	C5 H9 N O4	C(CC(=O)O)....
148	3DP6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
149	4O3C	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
150	3RTF	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
151	6FAZ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
152	1MM6	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
153	4F3G	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
154	4IY5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
155	4F39	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
156	5FHO	-	5XN	C14 H14 Cl N6 O4	c1cc(cc(c1....
157	6HCH	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
158	2P2A	Ki = 0.75 uM	MP9	C14 H14 N6 O4	c1ccc(cc1)....
159	3TZA	Ki = 3.15 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
160	5NIH	Ki = 134 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
161	3O2A	-	O30	C22 H28 F3 N5 O2 S	C1CCc2c(c(....
162	4LZ8	-	1YX	C19 H27 F N4 O4 S	CC(C)S(=O)....
163	1MQJ	ic50 = 4.76 uM	HWD	C7 H9 N3 O4	C1=CN(C(=O....
164	5NG9	Ki = 191 nM	8VN	C7 H8 N2 O5	C1[C@H]2[C....
165	5NS9	-	GLU	C5 H9 N O4	C(CC(=O)O)....
166	4F1Y	Kd = 0.96 uM	CNI	C9 H2 N4 O4	C1=C(C(=CC....
167	5ELV	Kd = 0.16 uM	5PX	C10 H12 N2 O3 S	c1cc2c(cc1....
168	4U1O	-	KAI	C10 H15 N O4	CC(=C)[C@H....
169	1LBC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
170	3TDJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
171	5FHN	-	5XO	C15 H16 N6 O4	Cc1cccc(c1....
172	4QF9	Ki = 37.1 uM	35K	C12 H13 N3 O4	c1cc2c(cc1....
173	1TXF	Ki = 57.2 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
174	3GBB	Ki = 126 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
175	5MFQ	-	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
176	3FVN	Ki = 169 nM	9DX	C11 H17 N O7	C1CO[C@@H]....
177	1YCJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
178	3C35	-	KAI	C10 H15 N O4	CC(=C)[C@H....
179	5MFW	-	KAI	C10 H15 N O4	CC(=C)[C@H....
180	3C31	-	KAI	C10 H15 N O4	CC(=C)[C@H....
181	3FV1	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
182	3C34	-	KAI	C10 H15 N O4	CC(=C)[C@H....
183	2F36	-	GLU	C5 H9 N O4	C(CC(=O)O)....
184	3GBA	Ki = 0.848 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
185	6SBT	Ki = 43 nM	L5H	C19 H12 F3 N5 O3	c1ccc(cc1)....
186	3FV2	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
187	2QS4	Kd = 38 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
188	2QS3	Kd = 1.4 nM	UBE	C20 H19 N3 O6 S	CC1=CN(C(=....
189	2OJT	-	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
190	3C33	-	KAI	C10 H15 N O4	CC(=C)[C@H....
191	2WKY	Ki = 2.57 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
192	2PBW	Ki = 5.56 nM	DOQ	C15 H21 N O6	C[C@H](C=C....
193	4YMB	Ki = 0.62 uM	4E7	C15 H19 N O4	CCC[C@@H]1....
194	6FZ4	Ki = 1.12 uM	EC8	C16 H9 F4 N3 O4	c1ccc(c(c1....
195	3FVG	Ki = 128 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
196	3C36	-	KAI	C10 H15 N O4	CC(=C)[C@H....
197	2F34	Kd = 0.13 uM	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
198	3C32	-	KAI	C10 H15 N O4	CC(=C)[C@H....
199	2QS2	Kd = 186 nM	UBF	C13 H12 Br N3 O6 S	c1csc(c1CN....
200	4DLD	Ki = 1.5 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
201	3FVK	Ki = 1.5 nM	8DX	C11 H17 N O7	C1[C@@H](C....
202	2ZNU	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
203	3S2V	Ki = 157 nM	3HU	C15 H13 N3 O6 S2	c1csc(c1CN....
204	2QS1	Kd = 33 nM	UB1	C14 H13 Br2 N3 O6 S	CC1=CN(C(=....
205	4E0X	-	KAI	C10 H15 N O4	CC(=C)[C@H....
206	5MFV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
207	2ZNT	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
208	2F35	Kd = 3.94 uM	UBC	C15 H15 N3 O6	c1ccc(c(c1....
209	5NEB	Ki = 17 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
210	1VSO	Ki = 18980 nM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
211	5CC2	Kd = 80 uM	CKA	C10 H6 Cl N O3	c1cc2c(cc1....
212	2V3U	Kd = 1 mM	DSN	C3 H7 N O3	C([C@H](C(....
213	6JMV	-	SYM	C6 H10 N O4	C[C@H](C[C....
214	4MH5	Ki = 7.43 uM	GGL	C5 H9 N O4	C(CC(=O)O)....
215	3U92	-	KAI	C10 H15 N O4	CC(=C)[C@H....
216	4E0W	-	KAI	C10 H15 N O4	CC(=C)[C@H....
217	5O4F	Ki = 208 uM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
218	4NWC	Ki = 1.74 uM	2QE	C9 H15 N O6	COC(=O)CC[....
219	4G8N	Kd = 63 nM	G8M	C7 H11 N O4	C1C[C@@H](....
220	6F28	Ki = 2.15 uM	CG8	C10 H14 N4 O4	CN1CC2=C(C....
221	5CMB	Kd = 28.3 nM	GLY	C2 H5 N O2	C(C(=O)O)N
222	4YKJ	Ki = 37 uM	ALA	C3 H7 N O2	C[C@@H](C(....
223	4YKI	Kd = 2.7 nM	GLY	C2 H5 N O2	C(C(=O)O)N
224	4YKP	-	GLY	C2 H5 N O2	C(C(=O)O)N
225	5EHM	-	OEM	C5 H9 N O4	CN[C@H](CC....
226	5EHS	-	2JJ	C5 H12 N O5 P	C(C[C@H](C....
227	5DTB	-	GLU	C5 H9 N O4	C(CC(=O)O)....
228	4F2O	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
229	3DP4	Kd = 43 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
230	4F22	Ki = 30.26 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
231	4F3B	Ki = 1.271 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
232	4F2Q	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
233	3RT8	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
234	3M3F	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
235	3LSX	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
236	3LSW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
237	4WXJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
238	4H8I	-	11W	C20 H21 N3 O4	c1ccc(cc1)....
239	4BDQ	-	CYS	C3 H7 N O2 S	C([C@@H](C....
240	2XXW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
241	1SD3	-	SYM	C6 H10 N O4	C[C@H](C[C....
242	2XXX	-	GLU	C5 H9 N O4	C(CC(=O)O)....
243	2XXR	-	GLU	C5 H9 N O4	C(CC(=O)O)....
244	3QXM	Ki = 33 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
245	1S9T	Ki = 253 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
246	4BDR	-	KAI	C10 H15 N O4	CC(=C)[C@H....
247	2XXT	-	KAI	C10 H15 N O4	CC(=C)[C@H....
248	5CMM	-	SYM	C6 H10 N O4	C[C@H](C[C....
249	2XXU	-	GLU	C5 H9 N O4	C(CC(=O)O)....
250	4BDN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
251	1S50	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
252	2XXV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
253	5CMK	ic50 = 30 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
254	4BDL	-	GLU	C5 H9 N O4	C(CC(=O)O)....
255	1S7Y	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
256	1TT1	Ki = 64.6 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
257	5IKB	Kd = 1.9 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
258	5DT6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
259	5ICT	-	GLU	C5 H9 N O4	C(CC(=O)O)....

Polypharmacology

Similar Ligands

Ligand no: 1; Ligand: R2P; Similar ligands found: 3

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	R2P	1	1
2	S2P	1	1
3	HJH	0.466667	0.779661

Similar Binding Sites (Proteins are less than 50% similar to leader)

Pocket No.: 1; Query (leader) PDB : 1M5B; Ligand: BN1; 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: 1m5b.bio1) has 190 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 1M5B; Ligand: BN1; 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: 1m5b.bio1) has 209 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 3; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 3) in the query (biounit: 1m5b.bio2) has 245 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 4; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 4) in the query (biounit: 1m5b.bio2) has 245 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 5; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 5) in the query (biounit: 1m5b.bio3) has 190 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 6; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 6) in the query (biounit: 1m5b.bio3) has 245 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 7; Query (leader) PDB : 1M5B; Ligand: BN1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 7) in the query (biounit: 1m5b.bio3) has 209 residues
No:	Leader PDB	Ligand	Sequence Similarity

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