Binding MOAD - The Mother of All Databases

Navigate: Expand All | Collapse All; Receptor | Ligand | View in 3D; Family: 90% | 70% | 50% | site
External Links: |
Download: Structure Biounit | Ligand Information; PDB : .ZIP | .CSV; Family 90% : .ZIP | .CSV; Class : .ZIP | .CSV

Receptor

PDB id	Resolution	Class	Description	Source	Keywords
4nwc	2.01 Å	NON-ENZYME: SIGNAL_HORMONE	CRYSTAL STRUCTURE OF THE GLUK3 LIGAND-BINDING DOMAIN (S1S2) WITH THE AGONIST (2S,4R)-4-(3-METHOXY-3-OXOPROPYL)GLUTAMIC 2 .01 A RESOLUTION.	RATTUS NORVEGICUS	KAINATE RECEPTOR LIGAND-BINDING DOMAIN AGONIST IONOTROPIC RECEPTOR MEMBRANE PROTEIN RECEPTOR-AGONIST COMPLEX
Ref.:	MOLECULAR RECOGNITION OF TWO 2,4-SYN-FUNCTIONALIZED (S)-GLUTAMATE ANALOGUES BY THE KAINATE RECEPTOR GLU BINDING DOMAIN. CHEMMEDCHEM V. 9 2254 2014

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
CL	A:904;	Invalid;	none;	submit data	35.453	Cl	[Cl-]
K	A:902; A:901;	Part of Protein; Part of Protein;	none; none;	submit data	39.098	K	[K+]
PO4	A:903;	Invalid;	none;	submit data	94.971	O4 P	[O-]P...
2QE	A:905;	Valid;	none;	Ki = 1.74 uM	233.218	C9 H15 N O6	COC(=...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
5O4F	2.1 Å	NON-ENZYME: SIGNAL_HORMONE	STRUCTURE OF GLUK3 LIGAND-BINDING DOMAIN (S1S2) IN COMPLEX W AGONIST LM-12B AT 2.10 A RESOLUTION	RATTUS NORVEGICUS	IONOTROPIC GLUTAMATE RECEPTOR KAINATE RECEPTOR LIGAND-BINDDOMAIN GLUK3 GLUR7 AGONIST MEMBRANE PROTEIN
Ref.:	STRUCTURE AND AFFINITY OF TWO BICYCLIC GLUTAMATE AN AT AMPA AND KAINATE RECEPTORS. ACS CHEM NEUROSCI V. 8 2056 2017

Members (8)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 289 families.
1	6JMV	-	SYM	C6 H10 N O4	C[C@H](C[C....
2	4MH5	Ki = 7.43 uM	GGL	C5 H9 N O4	C(CC(=O)O)....
3	3U92	-	KAI	C10 H15 N O4	CC(=C)[C@H....
4	4E0W	-	KAI	C10 H15 N O4	CC(=C)[C@H....
5	5O4F	Ki = 208 uM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
6	4NWC	Ki = 1.74 uM	2QE	C9 H15 N O6	COC(=O)CC[....
7	4G8N	Kd = 63 nM	G8M	C7 H11 N O4	C1C[C@@H](....
8	6F28	Ki = 2.15 uM	CG8	C10 H14 N4 O4	CN1CC2=C(C....

70% Homology Family (257)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 214 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	6YK3	Ki = 17.5 uM	PVQ	C9 H12 N4 O4	C1C2=C(CN1....
20	2XHD	-	GLU	C5 H9 N O4	C(CC(=O)O)....
21	3B7D	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
22	4U1Z	-	KAI	C10 H15 N O4	CC(=C)[C@H....
23	1WVJ	Ki = 185 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
24	1P1U	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
25	4Q30	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
26	6YK2	Ki = 0.762 uM	CGW	C9 H11 N3 O4 S	C1C2=C(CS1....
27	4U23	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
28	6Q60	-	HJH	C6 H10 N4 O3	Cn1nc(c(n1....
29	1MQG	ic50 = 0.52 uM	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
30	3BBR	-	BHY	C20 H28 N2 O4 S2	C[C@@H](CN....
31	3LSF	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
32	3PMX	-	808	C18 H20 F3 N O3 S	CC(C)S(=O)....
33	2ANJ	-	KAI	C10 H15 N O4	CC(=C)[C@H....
34	2XX8	-	1NE	C17 H18 F3 N3 O	CN(C)C(=O)....
35	1P1Q	Kd = 12.8 uM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
36	2AL5	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
37	5YBG	ic50 = 0.03 uM	8SO	C21 H30 N2 O4 S2	C[C@@H](CN....
38	1M5E	ic50 = 20.1 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
39	3BKI	ic50 = 7.6 uM	FQX	C8 H4 N4 O4	c1c2c(cc3c....
40	2AIX	-	U1K	C10 H16 N2 O3 S	CC(C)(C)c1....
41	3B6W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
42	2I3W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
43	3O6H	-	O25	C18 H22 F3 N5 O2 S	CCNCc1cn(n....
44	6HCC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
45	3KGC	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
46	3BFU	Ki = 531 nM	R2P	C5 H7 N3 O3 S	C(c1c(nsn1....
47	3UA8	ic50 = 14 nM	08W	C15 H13 F3 N6 O5 S	CNC(=O)c1c....
48	4LZ7	-	GLU	C5 H9 N O4	C(CC(=O)O)....
49	1FTL	ic50 = 998 nM	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
50	3B6Q	-	GLU	C5 H9 N O4	C(CC(=O)O)....
51	3RN8	-	RN8	C22 H16 N2 O4 S2	CCc1c(c(c(....
52	1P1W	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
53	1MQI	ic50 = 23.53 nM	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
54	3O29	-	O29	C23 H30 F3 N5 O2 S	CN(C)CCNC(....
55	1FTJ	ic50 = 821 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
56	3PD9	Ki = 494 nM	HA5	C7 H8 N2 O4	C1c2c(onc2....
57	1M5B	ic50 = 9.7 nM	BN1	C8 H10 N6 O4	Cn1nc(nn1)....
58	6HCA	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
59	3EN3	-	KAI	C10 H15 N O4	CC(=C)[C@H....
60	1SYH	Ki = 393 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
61	4X48	-	XPF	C18 H20 N2 O4 S2	CC(C)S(=O)....
62	3H6W	-	NS7	C19 H29 N3 O4 S2	Cc1cc2c(cc....
63	1MY4	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
64	4IGT	Kd = 12.8 nM	3ZA	C9 H16 N2 O6	CN(C(=O)CC....
65	3M3L	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
66	6GL4	-	GLU	C5 H9 N O4	C(CC(=O)O)....
67	5CBR	Kd = 1.8 uM	4ZK	C14 H12 Cl2 N2 O3	c1c(cc(c(c....
68	4GXS	-	0YS	C18 H21 Cl2 N3 O9	c1c(cc(c(c....
69	4U21	-	FWF	C24 H36 N2 O4 S2	C[C@@H](CN....
70	4YMA	-	4E5	C12 H13 N O5	c1c(cc(cc1....
71	1FW0	-	KAI	C10 H15 N O4	CC(=C)[C@H....
72	1LB8	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
73	3FAS	Ki = 171 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
74	4U22	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
75	6FQJ	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
76	4ISU	Ki = 0.21 mM	IKM	C12 H14 N2 O6	C1C=C[C@H]....
77	1MXU	ic50 = 4 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
78	4U4X	Kd = 9.8 uM	3C2	C8 H11 N3 O2 S	CCN1CNS(=O....
79	1MM7	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
80	2XX9	-	1NF	C19 H19 F4 N3 O	c1cc(c(cc1....
81	3M3K	-	GLU	C5 H9 N O4	C(CC(=O)O)....
82	2XXH	-	1NG	C20 H22 F3 N3 O	c1cc(ccc1C....
83	5ZG3	Ki = 0.061 uM	9C6	C19 H16 N2 O3 S	c1ccc(cc1)....
84	5FHM	-	5XP	C15 H17 N7 O4	c1cc(cc(c1....
85	4N07	Kd = 0.35 uM	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
86	3IJO	-	GLU	C5 H9 N O4	C(CC(=O)O)....
87	3RNN	-	RNN	C16 H28 N2 O4 S2	CC(C)S(=O)....
88	2AL4	-	QUS	C5 H7 N3 O5	C([C@@H](C....
89	4LZ5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
90	4U4S	Kd = 1200 uM	3C1	C8 H11 N3 O2 S	CCN1CNS(=O....
91	4G8M	Kd = 12.8 nM	G8M	C7 H11 N O4	C1C[C@@H](....
92	3H6T	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
93	3O6G	-	O27	C23 H28 F3 N5 O2 S	C1CCc2c(c(....
94	1NNP	-	CE2	C10 H15 N2 O4	CC(C)(C)c1....
95	5YBF	Kd = 543 nM	8SR	C16 H17 F3 N4 O2 S	Cc1cc(nn1C....
96	1P1N	Kd = 0.16 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
97	1M5D	ic50 = 9.2 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
98	5ZG1	Ki = 0.019 uM	9C0	C17 H20 N2 O2 S	CC(C)(C)c1....
99	3IK6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
100	2XXI	-	JAC	C18 H18 F3 N3 O2	c1cc(ccc1C....
101	4O3A	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
102	3B6T	-	QUS	C5 H7 N3 O5	C([C@@H](C....
103	6GIV	-	GLU	C5 H9 N O4	C(CC(=O)O)....
104	4FAT	-	GLU	C5 H9 N O4	C(CC(=O)O)....
105	3H6U	-	NS3	C18 H28 N4 O4 S2	Cc1cc2c(cc....
106	1NNK	ic50 = 3.5 uM	CE2	C10 H15 N2 O4	CC(C)(C)c1....
107	3FAT	Kd = 22.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
108	3T9X	-	GLU	C5 H9 N O4	C(CC(=O)O)....
109	1MY2	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
110	3ILT	-	TRU	C8 H8 Cl3 N3 O4 S2	c1c2c(cc(c....
111	3O6I	-	O26	C20 H29 N5 O2 S	CC(C)(C)c1....
112	3DLN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
113	3RTW	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
114	1MQD	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
115	3T93	-	GLU	C5 H9 N O4	C(CC(=O)O)....
116	6Q54	-	HJ8	C7 H12 N4 O3	CCn1c(c(nn....
117	6YK6	Ki = 135 uM	OUB	C9 H9 N3 O5	c1c2c(co1)....
118	6HCB	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
119	4F29	Ki = 0.168 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
120	1MS7	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
121	3R7X	ic50 = 0.082 uM	QSN	C12 H10 N6 O6 S	CS(=O)(=O)....
122	3BFT	Ki = 323 nM	S2P	C5 H7 N3 O3 S	C(c1c(nsn1....
123	6FQH	-	E2Q	C12 H8 N4 O6 S	c1cc2c(c(c....
124	5JEI	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
125	3O28	-	O28	C19 H21 F3 N4 O2 S	C1CCc2c(c(....
126	4IY6	-	MQS	C15 H17 N3 O	C[C@H]1CCC....
127	3LSL	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
128	2XX7	-	1ND	C19 H20 F3 N3 O	c1cc(ccc1C....
129	1FTM	Kd = 24.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
130	2GFE	-	GLU	C5 H9 N O4	C(CC(=O)O)....
131	4F31	Ki = 2.08 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
132	5ZG2	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
133	3T9U	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
134	3T96	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
135	3KFM	-	KAI	C10 H15 N O4	CC(=C)[C@H....
136	6YK5	Ki = 4.73 uM	PVK	C9 H11 N3 O5	C1C2=C(CO1....
137	2I3V	-	GLU	C5 H9 N O4	C(CC(=O)O)....
138	3T9H	-	KAI	C10 H15 N O4	CC(=C)[C@H....
139	3PMW	-	G69	C18 H22 F3 N3 O3 S	CC(C)S(=O)....
140	3H6V	-	NS6	C18 H27 N3 O4 S2	CN1CCN(CC1....
141	1LBB	-	KAI	C10 H15 N O4	CC(=C)[C@H....
142	5BUU	-	4V6	C10 H13 Cl N2 O2 S	C[C@@H]1N(....
143	3H03	ic50 = 135 uM	UBP	C10 H13 N3 O6	C1=CN(C(=O....
144	6FQK	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
145	1LB9	-	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
146	1N0T	ic50 = 12.2 uM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
147	5ZG0	Ki = 0.082 uM	9C3	C16 H18 N2 O3 S	CC(C)Oc1cc....
148	3T9V	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
149	1GR2	-	KAI	C10 H15 N O4	CC(=C)[C@H....
150	5OEW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
151	3IL1	-	GLU	C5 H9 N O4	C(CC(=O)O)....
152	3DP6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
153	4O3C	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
154	3RTF	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
155	6FAZ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
156	1MM6	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
157	4F3G	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
158	4IY5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
159	4F39	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
160	5FHO	-	5XN	C14 H14 Cl N6 O4	c1cc(cc(c1....
161	6HCH	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
162	2P2A	Ki = 0.75 uM	MP9	C14 H14 N6 O4	c1ccc(cc1)....
163	3TZA	Ki = 3.15 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
164	5NIH	Ki = 134 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
165	3O2A	-	O30	C22 H28 F3 N5 O2 S	C1CCc2c(c(....
166	4LZ8	-	1YX	C19 H27 F N4 O4 S	CC(C)S(=O)....
167	1MQJ	ic50 = 4.76 uM	HWD	C7 H9 N3 O4	C1=CN(C(=O....
168	5NG9	Ki = 191 nM	8VN	C7 H8 N2 O5	C1[C@H]2[C....
169	5NS9	-	GLU	C5 H9 N O4	C(CC(=O)O)....
170	4F1Y	Kd = 0.96 uM	CNI	C9 H2 N4 O4	C1=C(C(=CC....
171	5ELV	Kd = 0.16 uM	5PX	C10 H12 N2 O3 S	c1cc2c(cc1....
172	6YK4	Ki = 7.89 uM	CG8	C10 H14 N4 O4	CN1CC2=C(C....
173	4U1O	-	KAI	C10 H15 N O4	CC(=C)[C@H....
174	1LBC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
175	3TDJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
176	5FHN	-	5XO	C15 H16 N6 O4	Cc1cccc(c1....
177	4QF9	Ki = 37.1 uM	35K	C12 H13 N3 O4	c1cc2c(cc1....
178	1TXF	Ki = 57.2 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
179	3GBB	Ki = 126 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
180	5MFQ	-	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
181	3FVN	Ki = 169 nM	9DX	C11 H17 N O7	C1CO[C@@H]....
182	1YCJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
183	3C35	-	KAI	C10 H15 N O4	CC(=C)[C@H....
184	5MFW	-	KAI	C10 H15 N O4	CC(=C)[C@H....
185	3C31	-	KAI	C10 H15 N O4	CC(=C)[C@H....
186	3FV1	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
187	3C34	-	KAI	C10 H15 N O4	CC(=C)[C@H....
188	2F36	-	GLU	C5 H9 N O4	C(CC(=O)O)....
189	3GBA	Ki = 0.848 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
190	6SBT	Ki = 43 nM	L5H	C19 H12 F3 N5 O3	c1ccc(cc1)....
191	3FV2	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
192	2QS4	Kd = 38 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
193	2QS3	Kd = 1.4 nM	UBE	C20 H19 N3 O6 S	CC1=CN(C(=....
194	2OJT	-	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
195	3C33	-	KAI	C10 H15 N O4	CC(=C)[C@H....
196	2WKY	Ki = 2.57 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
197	2PBW	Ki = 5.56 nM	DOQ	C15 H21 N O6	C[C@H](C=C....
198	4YMB	Ki = 0.62 uM	4E7	C15 H19 N O4	CCC[C@@H]1....
199	6FZ4	Ki = 1.12 uM	EC8	C16 H9 F4 N3 O4	c1ccc(c(c1....
200	3FVG	Ki = 128 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
201	3C36	-	KAI	C10 H15 N O4	CC(=C)[C@H....
202	2F34	Kd = 0.13 uM	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
203	3C32	-	KAI	C10 H15 N O4	CC(=C)[C@H....
204	2QS2	Kd = 186 nM	UBF	C13 H12 Br N3 O6 S	c1csc(c1CN....
205	4DLD	Ki = 1.5 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
206	3FVK	Ki = 1.5 nM	8DX	C11 H17 N O7	C1[C@@H](C....
207	2ZNU	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
208	3S2V	Ki = 157 nM	3HU	C15 H13 N3 O6 S2	c1csc(c1CN....
209	2QS1	Kd = 33 nM	UB1	C14 H13 Br2 N3 O6 S	CC1=CN(C(=....
210	4E0X	-	KAI	C10 H15 N O4	CC(=C)[C@H....
211	5MFV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
212	2ZNT	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
213	2F35	Kd = 3.94 uM	UBC	C15 H15 N3 O6	c1ccc(c(c1....
214	5NEB	Ki = 17 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
215	1VSO	Ki = 18980 nM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
216	6JMV	-	SYM	C6 H10 N O4	C[C@H](C[C....
217	4MH5	Ki = 7.43 uM	GGL	C5 H9 N O4	C(CC(=O)O)....
218	3U92	-	KAI	C10 H15 N O4	CC(=C)[C@H....
219	4E0W	-	KAI	C10 H15 N O4	CC(=C)[C@H....
220	5O4F	Ki = 208 uM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
221	4NWC	Ki = 1.74 uM	2QE	C9 H15 N O6	COC(=O)CC[....
222	4G8N	Kd = 63 nM	G8M	C7 H11 N O4	C1C[C@@H](....
223	6F28	Ki = 2.15 uM	CG8	C10 H14 N4 O4	CN1CC2=C(C....
224	5EHM	-	OEM	C5 H9 N O4	CN[C@H](CC....
225	5EHS	-	2JJ	C5 H12 N O5 P	C(C[C@H](C....
226	5DTB	-	GLU	C5 H9 N O4	C(CC(=O)O)....
227	4F2O	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
228	3DP4	Kd = 43 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
229	4F22	Ki = 30.26 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
230	4F3B	Ki = 1.271 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
231	4F2Q	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
232	3RT8	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
233	3M3F	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
234	3LSX	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
235	3LSW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
236	4H8I	-	11W	C20 H21 N3 O4	c1ccc(cc1)....
237	4BDQ	-	CYS	C3 H7 N O2 S	C([C@@H](C....
238	2XXW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
239	1SD3	-	SYM	C6 H10 N O4	C[C@H](C[C....
240	2XXX	-	GLU	C5 H9 N O4	C(CC(=O)O)....
241	2XXR	-	GLU	C5 H9 N O4	C(CC(=O)O)....
242	3QXM	Ki = 33 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
243	1S9T	Ki = 253 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
244	4BDR	-	KAI	C10 H15 N O4	CC(=C)[C@H....
245	2XXT	-	KAI	C10 H15 N O4	CC(=C)[C@H....
246	5CMM	-	SYM	C6 H10 N O4	C[C@H](C[C....
247	2XXU	-	GLU	C5 H9 N O4	C(CC(=O)O)....
248	4BDN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
249	1S50	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
250	2XXV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
251	5CMK	ic50 = 30 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
252	4BDL	-	GLU	C5 H9 N O4	C(CC(=O)O)....
253	1S7Y	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
254	1TT1	Ki = 64.6 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
255	5IKB	Kd = 1.9 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
256	5DT6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
257	5ICT	-	GLU	C5 H9 N O4	C(CC(=O)O)....

50% Homology Family (264)

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	6YK3	Ki = 17.5 uM	PVQ	C9 H12 N4 O4	C1C2=C(CN1....
20	2XHD	-	GLU	C5 H9 N O4	C(CC(=O)O)....
21	3B7D	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
22	4U1Z	-	KAI	C10 H15 N O4	CC(=C)[C@H....
23	1WVJ	Ki = 185 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
24	1P1U	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
25	4Q30	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
26	6YK2	Ki = 0.762 uM	CGW	C9 H11 N3 O4 S	C1C2=C(CS1....
27	4U23	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
28	6Q60	-	HJH	C6 H10 N4 O3	Cn1nc(c(n1....
29	1MQG	ic50 = 0.52 uM	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
30	3BBR	-	BHY	C20 H28 N2 O4 S2	C[C@@H](CN....
31	3LSF	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
32	3PMX	-	808	C18 H20 F3 N O3 S	CC(C)S(=O)....
33	2ANJ	-	KAI	C10 H15 N O4	CC(=C)[C@H....
34	2XX8	-	1NE	C17 H18 F3 N3 O	CN(C)C(=O)....
35	1P1Q	Kd = 12.8 uM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
36	2AL5	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
37	5YBG	ic50 = 0.03 uM	8SO	C21 H30 N2 O4 S2	C[C@@H](CN....
38	1M5E	ic50 = 20.1 nM	AM1	C8 H10 N2 O5	Cc1c(c(no1....
39	3BKI	ic50 = 7.6 uM	FQX	C8 H4 N4 O4	c1c2c(cc3c....
40	2AIX	-	U1K	C10 H16 N2 O3 S	CC(C)(C)c1....
41	3B6W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
42	2I3W	-	GLU	C5 H9 N O4	C(CC(=O)O)....
43	3O6H	-	O25	C18 H22 F3 N5 O2 S	CCNCc1cn(n....
44	6HCC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
45	3KGC	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
46	3BFU	Ki = 531 nM	R2P	C5 H7 N3 O3 S	C(c1c(nsn1....
47	3UA8	ic50 = 14 nM	08W	C15 H13 F3 N6 O5 S	CNC(=O)c1c....
48	4LZ7	-	GLU	C5 H9 N O4	C(CC(=O)O)....
49	1FTL	ic50 = 998 nM	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
50	3B6Q	-	GLU	C5 H9 N O4	C(CC(=O)O)....
51	3RN8	-	RN8	C22 H16 N2 O4 S2	CCc1c(c(c(....
52	1P1W	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
53	1MQI	ic50 = 23.53 nM	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
54	3O29	-	O29	C23 H30 F3 N5 O2 S	CN(C)CCNC(....
55	1FTJ	ic50 = 821 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
56	3PD9	Ki = 494 nM	HA5	C7 H8 N2 O4	C1c2c(onc2....
57	1M5B	ic50 = 9.7 nM	BN1	C8 H10 N6 O4	Cn1nc(nn1)....
58	6HCA	-	FXW	C22 H26 N4 O4 S2	c1cc2c(cc1....
59	3EN3	-	KAI	C10 H15 N O4	CC(=C)[C@H....
60	1SYH	Ki = 393 nM	CPW	C10 H13 N3 O4	C1CC2=C(C1....
61	4X48	-	XPF	C18 H20 N2 O4 S2	CC(C)S(=O)....
62	3H6W	-	NS7	C19 H29 N3 O4 S2	Cc1cc2c(cc....
63	1MY4	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
64	4IGT	Kd = 12.8 nM	3ZA	C9 H16 N2 O6	CN(C(=O)CC....
65	3M3L	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
66	6GL4	-	GLU	C5 H9 N O4	C(CC(=O)O)....
67	5CBR	Kd = 1.8 uM	4ZK	C14 H12 Cl2 N2 O3	c1c(cc(c(c....
68	4GXS	-	0YS	C18 H21 Cl2 N3 O9	c1c(cc(c(c....
69	4U21	-	FWF	C24 H36 N2 O4 S2	C[C@@H](CN....
70	4YMA	-	4E5	C12 H13 N O5	c1c(cc(cc1....
71	1FW0	-	KAI	C10 H15 N O4	CC(=C)[C@H....
72	1LB8	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
73	3FAS	Ki = 171 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
74	4U22	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
75	6FQJ	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
76	4ISU	Ki = 0.21 mM	IKM	C12 H14 N2 O6	C1C=C[C@H]....
77	1MXU	ic50 = 4 uM	BWD	C7 H8 Br N3 O4	C1=C(C(=O)....
78	4U4X	Kd = 9.8 uM	3C2	C8 H11 N3 O2 S	CCN1CNS(=O....
79	1MM7	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
80	2XX9	-	1NF	C19 H19 F4 N3 O	c1cc(c(cc1....
81	3M3K	-	GLU	C5 H9 N O4	C(CC(=O)O)....
82	2XXH	-	1NG	C20 H22 F3 N3 O	c1cc(ccc1C....
83	5ZG3	Ki = 0.061 uM	9C6	C19 H16 N2 O3 S	c1ccc(cc1)....
84	5FHM	-	5XP	C15 H17 N7 O4	c1cc(cc(c1....
85	4N07	Kd = 0.35 uM	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
86	3IJO	-	GLU	C5 H9 N O4	C(CC(=O)O)....
87	3RNN	-	RNN	C16 H28 N2 O4 S2	CC(C)S(=O)....
88	2AL4	-	QUS	C5 H7 N3 O5	C([C@@H](C....
89	4LZ5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
90	4U4S	Kd = 1200 uM	3C1	C8 H11 N3 O2 S	CCN1CNS(=O....
91	4G8M	Kd = 12.8 nM	G8M	C7 H11 N O4	C1C[C@@H](....
92	3H6T	-	CYZ	C14 H16 Cl N3 O4 S2	c1c2c(cc(c....
93	3O6G	-	O27	C23 H28 F3 N5 O2 S	C1CCc2c(c(....
94	1NNP	-	CE2	C10 H15 N2 O4	CC(C)(C)c1....
95	5YBF	Kd = 543 nM	8SR	C16 H17 F3 N4 O2 S	Cc1cc(nn1C....
96	1P1N	Kd = 0.16 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
97	1M5D	ic50 = 9.2 uM	BRH	C6 H7 Br N2 O4	C(c1c(c(no....
98	5ZG1	Ki = 0.019 uM	9C0	C17 H20 N2 O2 S	CC(C)(C)c1....
99	3IK6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
100	2XXI	-	JAC	C18 H18 F3 N3 O2	c1cc(ccc1C....
101	4O3A	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
102	3B6T	-	QUS	C5 H7 N3 O5	C([C@@H](C....
103	6GIV	-	GLU	C5 H9 N O4	C(CC(=O)O)....
104	4FAT	-	GLU	C5 H9 N O4	C(CC(=O)O)....
105	3H6U	-	NS3	C18 H28 N4 O4 S2	Cc1cc2c(cc....
106	1NNK	ic50 = 3.5 uM	CE2	C10 H15 N2 O4	CC(C)(C)c1....
107	3FAT	Kd = 22.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
108	3T9X	-	GLU	C5 H9 N O4	C(CC(=O)O)....
109	1MY2	-	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
110	3ILT	-	TRU	C8 H8 Cl3 N3 O4 S2	c1c2c(cc(c....
111	3O6I	-	O26	C20 H29 N5 O2 S	CC(C)(C)c1....
112	3DLN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
113	3RTW	-	NWD	C7 H8 N4 O6	C1=C(C(=O)....
114	1MQD	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
115	3T93	-	GLU	C5 H9 N O4	C(CC(=O)O)....
116	6Q54	-	HJ8	C7 H12 N4 O3	CCn1c(c(nn....
117	6YK6	Ki = 135 uM	OUB	C9 H9 N3 O5	c1c2c(co1)....
118	6HCB	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
119	4F29	Ki = 0.168 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
120	1MS7	ic50 = 0.17 uM	SHI	C6 H8 N2 O4	c1c(c(no1)....
121	3R7X	ic50 = 0.082 uM	QSN	C12 H10 N6 O6 S	CS(=O)(=O)....
122	3BFT	Ki = 323 nM	S2P	C5 H7 N3 O3 S	C(c1c(nsn1....
123	6FQH	-	E2Q	C12 H8 N4 O6 S	c1cc2c(c(c....
124	5JEI	-	FWD	C7 H8 F N3 O4	C1=C(C(=O)....
125	3O28	-	O28	C19 H21 F3 N4 O2 S	C1CCc2c(c(....
126	4IY6	-	MQS	C15 H17 N3 O	C[C@H]1CCC....
127	3LSL	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
128	2XX7	-	1ND	C19 H20 F3 N3 O	c1cc(ccc1C....
129	1FTM	Kd = 24.8 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
130	2GFE	-	GLU	C5 H9 N O4	C(CC(=O)O)....
131	4F31	Ki = 2.08 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
132	5ZG2	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
133	3T9U	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
134	3T96	-	IWD	C7 H8 I N3 O4	C1=C(C(=O)....
135	3KFM	-	KAI	C10 H15 N O4	CC(=C)[C@H....
136	6YK5	Ki = 4.73 uM	PVK	C9 H11 N3 O5	C1C2=C(CO1....
137	2I3V	-	GLU	C5 H9 N O4	C(CC(=O)O)....
138	3T9H	-	KAI	C10 H15 N O4	CC(=C)[C@H....
139	3PMW	-	G69	C18 H22 F3 N3 O3 S	CC(C)S(=O)....
140	3H6V	-	NS6	C18 H27 N3 O4 S2	CN1CCN(CC1....
141	1LBB	-	KAI	C10 H15 N O4	CC(=C)[C@H....
142	5BUU	-	4V6	C10 H13 Cl N2 O2 S	C[C@@H]1N(....
143	3H03	ic50 = 135 uM	UBP	C10 H13 N3 O6	C1=CN(C(=O....
144	6FQK	-	ZK1	C14 H15 F3 N3 O6 P	c1c(c(cc2c....
145	1LB9	-	DNQ	C8 H2 N4 O6	C1=C(C(=CC....
146	1N0T	ic50 = 12.2 uM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
147	5ZG0	Ki = 0.082 uM	9C3	C16 H18 N2 O3 S	CC(C)Oc1cc....
148	3T9V	-	CNI	C9 H2 N4 O4	C1=C(C(=CC....
149	1GR2	-	KAI	C10 H15 N O4	CC(=C)[C@H....
150	5OEW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
151	3IL1	-	GLU	C5 H9 N O4	C(CC(=O)O)....
152	3DP6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
153	4O3C	Ki = 2.57 mM	ASP	C4 H7 N O4	C([C@@H](C....
154	3RTF	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
155	6FAZ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
156	1MM6	ic50 = 20 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
157	4F3G	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
158	4IY5	-	GLU	C5 H9 N O4	C(CC(=O)O)....
159	4F39	Ki = 3.44 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
160	5FHO	-	5XN	C14 H14 Cl N6 O4	c1cc(cc(c1....
161	6HCH	-	D45	C18 H22 N4 O4 S2	CN1CNS(=O)....
162	2P2A	Ki = 0.75 uM	MP9	C14 H14 N6 O4	c1ccc(cc1)....
163	3TZA	Ki = 3.15 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
164	5NIH	Ki = 134 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
165	3O2A	-	O30	C22 H28 F3 N5 O2 S	C1CCc2c(c(....
166	4LZ8	-	1YX	C19 H27 F N4 O4 S	CC(C)S(=O)....
167	1MQJ	ic50 = 4.76 uM	HWD	C7 H9 N3 O4	C1=CN(C(=O....
168	5NG9	Ki = 191 nM	8VN	C7 H8 N2 O5	C1[C@H]2[C....
169	5NS9	-	GLU	C5 H9 N O4	C(CC(=O)O)....
170	4F1Y	Kd = 0.96 uM	CNI	C9 H2 N4 O4	C1=C(C(=CC....
171	5ELV	Kd = 0.16 uM	5PX	C10 H12 N2 O3 S	c1cc2c(cc1....
172	6YK4	Ki = 7.89 uM	CG8	C10 H14 N4 O4	CN1CC2=C(C....
173	4U1O	-	KAI	C10 H15 N O4	CC(=C)[C@H....
174	1LBC	-	GLU	C5 H9 N O4	C(CC(=O)O)....
175	3TDJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
176	5FHN	-	5XO	C15 H16 N6 O4	Cc1cccc(c1....
177	4QF9	Ki = 37.1 uM	35K	C12 H13 N3 O4	c1cc2c(cc1....
178	1TXF	Ki = 57.2 nM	GLU	C5 H9 N O4	C(CC(=O)O)....
179	3GBB	Ki = 126 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
180	5MFQ	-	2J9	C10 H11 F N2 O2 S	c1cc2c(cc1....
181	3FVN	Ki = 169 nM	9DX	C11 H17 N O7	C1CO[C@@H]....
182	1YCJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
183	3C35	-	KAI	C10 H15 N O4	CC(=C)[C@H....
184	5MFW	-	KAI	C10 H15 N O4	CC(=C)[C@H....
185	3C31	-	KAI	C10 H15 N O4	CC(=C)[C@H....
186	3FV1	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
187	3C34	-	KAI	C10 H15 N O4	CC(=C)[C@H....
188	2F36	-	GLU	C5 H9 N O4	C(CC(=O)O)....
189	3GBA	Ki = 0.848 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
190	6SBT	Ki = 43 nM	L5H	C19 H12 F3 N5 O3	c1ccc(cc1)....
191	3FV2	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
192	2QS4	Kd = 38 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
193	2QS3	Kd = 1.4 nM	UBE	C20 H19 N3 O6 S	CC1=CN(C(=....
194	2OJT	-	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
195	3C33	-	KAI	C10 H15 N O4	CC(=C)[C@H....
196	2WKY	Ki = 2.57 nM	IBC	C11 H14 N2 O4	C1CC=C(c2c....
197	2PBW	Ki = 5.56 nM	DOQ	C15 H21 N O6	C[C@H](C=C....
198	4YMB	Ki = 0.62 uM	4E7	C15 H19 N O4	CCC[C@@H]1....
199	6FZ4	Ki = 1.12 uM	EC8	C16 H9 F4 N3 O4	c1ccc(c(c1....
200	3FVG	Ki = 128 nM	MS8	C11 H17 N O6	C1C[C@@H]2....
201	3C36	-	KAI	C10 H15 N O4	CC(=C)[C@H....
202	2F34	Kd = 0.13 uM	UBA	C14 H15 N3 O6 S	CC1=CN(C(=....
203	3C32	-	KAI	C10 H15 N O4	CC(=C)[C@H....
204	2QS2	Kd = 186 nM	UBF	C13 H12 Br N3 O6 S	c1csc(c1CN....
205	4DLD	Ki = 1.5 uM	TZG	C12 H13 Cl N2 O6	c1c(c(cc(c....
206	3FVK	Ki = 1.5 nM	8DX	C11 H17 N O7	C1[C@@H](C....
207	2ZNU	Ki = 7.7 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
208	3S2V	Ki = 157 nM	3HU	C15 H13 N3 O6 S2	c1csc(c1CN....
209	2QS1	Kd = 33 nM	UB1	C14 H13 Br2 N3 O6 S	CC1=CN(C(=....
210	4E0X	-	KAI	C10 H15 N O4	CC(=C)[C@H....
211	5MFV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
212	2ZNT	Ki = 0.5 nM	DYH	C12 H20 N2 O7	CN[C@@H]1[....
213	2F35	Kd = 3.94 uM	UBC	C15 H15 N3 O6	c1ccc(c(c1....
214	5NEB	Ki = 17 nM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
215	1VSO	Ki = 18980 nM	AT1	C11 H19 N2 O7 P	CC(C)(C)c1....
216	5CC2	Kd = 80 uM	CKA	C10 H6 Cl N O3	c1cc2c(cc1....
217	2V3U	Kd = 1 mM	DSN	C3 H7 N O3	C([C@H](C(....
218	6JMV	-	SYM	C6 H10 N O4	C[C@H](C[C....
219	4MH5	Ki = 7.43 uM	GGL	C5 H9 N O4	C(CC(=O)O)....
220	3U92	-	KAI	C10 H15 N O4	CC(=C)[C@H....
221	4E0W	-	KAI	C10 H15 N O4	CC(=C)[C@H....
222	5O4F	Ki = 208 uM	8VE	C8 H11 N3 O4	CN1[C@H]2C....
223	4NWC	Ki = 1.74 uM	2QE	C9 H15 N O6	COC(=O)CC[....
224	4G8N	Kd = 63 nM	G8M	C7 H11 N O4	C1C[C@@H](....
225	6F28	Ki = 2.15 uM	CG8	C10 H14 N4 O4	CN1CC2=C(C....
226	5CMB	Kd = 28.3 nM	GLY	C2 H5 N O2	C(C(=O)O)N
227	4YKJ	Ki = 37 uM	ALA	C3 H7 N O2	C[C@@H](C(....
228	4YKI	Kd = 2.7 nM	GLY	C2 H5 N O2	C(C(=O)O)N
229	4YKP	-	GLY	C2 H5 N O2	C(C(=O)O)N
230	5EHM	-	OEM	C5 H9 N O4	CN[C@H](CC....
231	5EHS	-	2JJ	C5 H12 N O5 P	C(C[C@H](C....
232	5DTB	-	GLU	C5 H9 N O4	C(CC(=O)O)....
233	4F2O	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
234	3DP4	Kd = 43 nM	AMQ	C7 H10 N2 O4	Cc1c(c(no1....
235	4F22	Ki = 30.26 uM	KAI	C10 H15 N O4	CC(=C)[C@H....
236	4F3B	Ki = 1.271 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
237	4F2Q	Ki = 0.042 uM	QUS	C5 H7 N3 O5	C([C@@H](C....
238	3RT8	-	CWD	C7 H8 Cl N3 O4	C1=C(C(=O)....
239	3M3F	-	P99	C16 H16 F2 N2 O4 S2	c1ccc(cc1)....
240	3LSX	-	PZI	C6 H10 N2 O2	C1CC(=O)N(....
241	3LSW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
242	4WXJ	-	GLU	C5 H9 N O4	C(CC(=O)O)....
243	4H8I	-	11W	C20 H21 N3 O4	c1ccc(cc1)....
244	4BDQ	-	CYS	C3 H7 N O2 S	C([C@@H](C....
245	2XXW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
246	1SD3	-	SYM	C6 H10 N O4	C[C@H](C[C....
247	2XXX	-	GLU	C5 H9 N O4	C(CC(=O)O)....
248	2XXR	-	GLU	C5 H9 N O4	C(CC(=O)O)....
249	3QXM	Ki = 33 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
250	1S9T	Ki = 253 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
251	4BDR	-	KAI	C10 H15 N O4	CC(=C)[C@H....
252	2XXT	-	KAI	C10 H15 N O4	CC(=C)[C@H....
253	5CMM	-	SYM	C6 H10 N O4	C[C@H](C[C....
254	2XXU	-	GLU	C5 H9 N O4	C(CC(=O)O)....
255	4BDN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
256	1S50	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
257	2XXV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
258	5CMK	ic50 = 30 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
259	4BDL	-	GLU	C5 H9 N O4	C(CC(=O)O)....
260	1S7Y	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
261	1TT1	Ki = 64.6 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
262	5IKB	Kd = 1.9 nM	KAI	C10 H15 N O4	CC(=C)[C@H....
263	5DT6	-	GLU	C5 H9 N O4	C(CC(=O)O)....
264	5ICT	-	GLU	C5 H9 N O4	C(CC(=O)O)....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: 2QE; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	2QE	1	1
2	3ZA	0.543478	0.644444

Similar Ligands (3D)

Ligand no: 1; Ligand: 2QE; Similar ligands found: 9

No:	Ligand	Similarity coefficient
1	ALA GLN	0.9200
2	AQQ	0.8964
3	MS8	0.8877
4	IN2	0.8853
5	NBB	0.8744
6	ALA LYS	0.8713
7	AOZ	0.8702
8	GLY MET	0.8618
9	CE2	0.8600

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

Pocket No.: 1; Query (leader) PDB : 5O4F; Ligand: 8VE; 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: 5o4f.bio2) has 20 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 5O4F; Ligand: 8VE; 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: 5o4f.bio1) has 17 residues
No:	Leader PDB	Ligand	Sequence Similarity

APoc FAQ