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Showing PDB: 1TT1

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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
1TT1	1.93 Å	NON-ENZYME: SIGNAL_HORMONE	CRYSTAL STRUCTURE OF THE GLUR6 LIGAND BINDING CORE IN COMPLE KAINATE 1.93 A RESOLUTION	RATTUS NORVEGICUS	MEMBRANE PROTEIN
Ref.:	CRYSTAL STRUCTURES OF THE GLUR5 AND GLUR6 LIGAND BI CORES: MOLECULAR MECHANISMS UNDERLYING KAINATE RECE SELECTIVITY NEURON V. 45 539 2005

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
KAI	A:998; B:999;	Valid; Valid;	none; none;	Ki = 64.6 nM		213.23	C10 H15 N O4	CC(=C...

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90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
5CMK	1.8 Å	NON-ENZYME: SIGNAL_HORMONE	CRYSTAL STRUCTURE OF THE GLUK2EM LBD DIMER ASSEMBLY COMPLEX GLUTAMATE AND LY466195	RATTUS NORVEGICUS	MEMBRANE PROTEIN TRANSPORT PROTEIN
Ref.:	STRUCTURAL BASIS OF KAINATE SUBTYPE GLUTAMATE RECEP DESENSITIZATION. NATURE V. 537 567 2016

Members (19)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 289 families.
1	4H8I	-	11W	C20 H21 N3 O4	c1ccc(cc1)....
2	4BDQ	-	CYS	C3 H7 N O2 S	C([C@@H](C....
3	2XXW	-	GLU	C5 H9 N O4	C(CC(=O)O)....
4	1SD3	-	SYM	C6 H10 N O4	C[C@H](C[C....
5	2XXX	-	GLU	C5 H9 N O4	C(CC(=O)O)....
6	2XXR	-	GLU	C5 H9 N O4	C(CC(=O)O)....
7	3QXM	Ki = 33 nM	NDZ	C11 H17 N O8	C1[C@@H]2[....
8	1S9T	Ki = 253 nM	QUS	C5 H7 N3 O5	C([C@@H](C....
9	4BDR	-	KAI	C10 H15 N O4	CC(=C)[C@H....
10	2XXT	-	KAI	C10 H15 N O4	CC(=C)[C@H....
11	5CMM	-	SYM	C6 H10 N O4	C[C@H](C[C....
12	2XXU	-	GLU	C5 H9 N O4	C(CC(=O)O)....
13	4BDN	-	GLU	C5 H9 N O4	C(CC(=O)O)....
14	1S50	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
15	2XXV	-	KAI	C10 H15 N O4	CC(=C)[C@H....
16	5CMK	ic50 = 30 nM	LY5	C16 H24 F2 N2 O4	C1C[C@H]2C....
17	4BDL	-	GLU	C5 H9 N O4	C(CC(=O)O)....
18	1S7Y	Ki = 1.4 uM	GLU	C5 H9 N O4	C(CC(=O)O)....
19	1TT1	Ki = 64.6 nM	KAI	C10 H15 N O4	CC(=C)[C@H....

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: KAI; Similar ligands found: 2

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	KAI	1	1
2	DOQ	0.482759	0.928571

Similar Ligands (3D)

Ligand no: 1; Ligand: KAI; Similar ligands found: 24

No:	Ligand	Similarity coefficient
1	8WQ	0.9182
2	CIT	0.9162
3	FLC	0.9125
4	40H	0.9028
5	8VE	0.8891
6	TSA	0.8882
7	J01	0.8879
8	3S4	0.8836
9	7A3	0.8811
10	3R9	0.8769
11	0GY	0.8741
12	NTC	0.8734
13	KDF	0.8730
14	NZ2	0.8726
15	2CG	0.8715
16	ALA LEU	0.8711
17	KDO	0.8700
18	8VN	0.8691
19	NZ3	0.8680
20	7A2	0.8667
21	S2T	0.8659
22	MMA	0.8636
23	HCA	0.8613
24	TRA	0.8610

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

Pocket No.: 1; Query (leader) PDB : 5CMK; Ligand: GLU; 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: 5cmk.bio1) has 31 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 5CMK; Ligand: LY5; 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: 5cmk.bio1) has 18 residues
No:	Leader PDB	Ligand	Sequence Similarity

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