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Showing PDB: 6QHC

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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

Class         : .ZIP | .CSV

Receptor

PDB id	Resolution	Class	Description	Source	Keywords
6QHC	1.87 Å	EC: 3.4.21.-	CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 IN COMPLEX WITH GSK3	HOMO SAPIENS	PROTEASE INHIBITOR COMPLEX HYDROLASE
Ref.:	KALLIKREIN 5 INHIBITORS IDENTIFIED THROUGH STRUCTUR DRUG DESIGN IN SEARCH FOR A TREATMENT FOR NETHERTON SYNDROME. BIOORG. MED. CHEM. LETT. V. 29 821 2019

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	NGL Viewer	Molecular Weight (Da)	Formula	SMILES
DMS	B:301;	Invalid;	none;	submit data		78.133	C2 H6 O S	CS(=O...
135	A:302; B:302;	Valid; Valid;	none; none;	submit data		255.272	C14 H13 N3 O2	[H]/N...
GOL	A:301;	Invalid;	none;	submit data		92.094	C3 H8 O3	C(C(C...

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90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
6QFH	1.65 Å	EC: 3.4.21.-	CRYSTAL STRUCTURE OF HUMAN KALLIKREIN 6 (N217D/I218Y/K224R) WITH GSK144.	HOMO SAPIENS	PROTEASE INHIBITOR COMPLEX HYDROLASE
Ref.:	EVALUATION OF A CRYSTALLOGRAPHIC SURROGATE FOR KALL IN THE DISCOVERY OF NOVEL INHIBITORS FOR NETHERTON ACTA CRYSTALLOGR.,SECT.F V. 75 385 2019

Members (12)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 15 families.
1	1L2E	-	BEN	C7 H8 N2	[H]/N=C(c1....
2	3VFE	-	0HL	C26 H26 N4 O4 S3	[H]/N=C(c1....
3	6QH9	-	J3B	C13 H16 N4 O2	[H]/N=C(/c....
4	6QFH	ic50 = 1.38 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
5	6QHB	-	J2W	C15 H15 N3 O3	[H]/N=C(/c....
6	6SKC	-	BEN	C7 H8 N2	[H]/N=C(c1....
7	1LO6	-	BEN	C7 H8 N2	[H]/N=C(c1....
8	6QFF	ic50 = 2.04 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
9	6QHC	-	135	C14 H13 N3 O2	[H]/N=C(c1....
10	4D8N	ic50 = 1.8 uM	0HM	C24 H24 N5 O2	c1ccc(cc1)....
11	6QFG	ic50 = 3.01 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
12	6QHA	-	J2Q	C16 H17 N3 O3	[H]/N=C(/c....

70% Homology Family (12)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 13 families.
1	1L2E	-	BEN	C7 H8 N2	[H]/N=C(c1....
2	3VFE	-	0HL	C26 H26 N4 O4 S3	[H]/N=C(c1....
3	6QH9	-	J3B	C13 H16 N4 O2	[H]/N=C(/c....
4	6QFH	ic50 = 1.38 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
5	6QHB	-	J2W	C15 H15 N3 O3	[H]/N=C(/c....
6	6SKC	-	BEN	C7 H8 N2	[H]/N=C(c1....
7	1LO6	-	BEN	C7 H8 N2	[H]/N=C(c1....
8	6QFF	ic50 = 2.04 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
9	6QHC	-	135	C14 H13 N3 O2	[H]/N=C(c1....
10	4D8N	ic50 = 1.8 uM	0HM	C24 H24 N5 O2	c1ccc(cc1)....
11	6QFG	ic50 = 3.01 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
12	6QHA	-	J2Q	C16 H17 N3 O3	[H]/N=C(/c....

50% Homology Family (468)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 3 families.
1	1V2V	Ki = 427 uM	BEN	C7 H8 N2	[H]/N=C(c1....
2	2ZDN	-	49U	C21 H30 N4 O2	[H]/N=C(c1....
3	2ZQ1	-	11U	C21 H31 N5 O2	[H]/N=C(/c....
4	1TNH	Ki = 0.43 mM	FBA	C7 H9 F N	c1cc(ccc1C....
5	2BYA	-	BAM	C7 H9 N2	c1ccc(cc1)....
6	6SV0	-	BEN	C7 H8 N2	[H]/N=C(c1....
7	1Y5A	Ki = 1.33 uM	TL2	C20 H22 N4 O4	[H]/N=C(c1....
8	5MNG	-	BAM	C7 H9 N2	c1ccc(cc1)....
9	6SW0	-	BEN	C7 H8 N2	[H]/N=C(c1....
10	2AYW	-	ONO	C28 H31 N5 O6	CC(C)(C)[C....
11	6SV9	-	BEN	C7 H8 N2	[H]/N=C(c1....
12	6SVR	-	BEN	C7 H8 N2	[H]/N=C(c1....
13	1Y3Y	Ki = 2300 nM	UIR	C27 H30 N4 O3	c1cc(ccc1[....
14	3PTB	-	BEN	C7 H8 N2	[H]/N=C(c1....
15	5FXL	-	BEN	C7 H8 N2	[H]/N=C(c1....
16	1O2I	Ki = 0.052 uM	655	C19 H20 N4 O2	c1cc(c(c(c....
17	1GI6	Ki = 1.7 uM	124	C15 H14 N3 O	c1ccc(c(c1....
18	5MON	Kd = 3.3 mM	2AP	C5 H7 N2	c1cc[nH+]c....
19	1O3D	Ki = 0.074 uM	780	C20 H16 N4 O	c1ccc(cc1)....
20	5F6M	-	BEN	C7 H8 N2	[H]/N=C(c1....
21	1Y59	Ki = 1.19 uM	TL1	C20 H22 N4 O4	c1cc(cc(c1....
22	1O39	Ki = 0.074 uM	780	C20 H16 N4 O	c1ccc(cc1)....
23	1QL7	Kd = 15 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
24	2ZDM	-	46U	C21 H30 N4 O3	[H]/N=C(/c....
25	3NK8	-	JKZ	C9 H8 F3 N O	C1CC2=C(C1....
26	1C2I	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
27	1C2E	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
28	1G3C	Ki = 1.6 uM	109 FE 109	n/a	n/a
29	1YP9	Ki = 7700 nM	UIZ	C31 H32 N4 O3	[H]/N=C(/c....
30	6B6T	-	BEN	C7 H8 N2	[H]/N=C(c1....
31	1V2L	Ki = 51 uM	BEN	C7 H8 N2	[H]/N=C(c1....
32	1Y3X	Ki = 7315 nM	UIB	C26 H32 N4 O3	CC[C@@H]1[....
33	1OYQ	Ki = 110 nM	T87	C29 H31 N7 O3	[H]/N=C(/c....
34	6SY3	Ki = 497 uM	LXW	C26 H28 N4 O2	c1ccc(cc1)....
35	1XUG	Ki = 0.09 uM	BAB	C17 H19 N8	c1cc2c(cc1....
36	3AAU	Ki = 9 uM	GZC CU	n/a	n/a
37	1C5S	Ki = 1 uM	ESX	C9 H9 N2 S	c1ccc2c(c1....
38	1V2N	Ki = 1.25 uM	BBA	C23 H28 N4 O	c1cc(ccc1C....
39	1XUH	-	BAO	C17 H14 N8 O	c1cc2c(cc1....
40	2G8T	-	MI2	C16 H15 N3	[H]/N=C(c1....
41	2BY8	-	BAM	C7 H9 N2	c1ccc(cc1)....
42	5MN1	Kd = 3.3 mM	2AP	C5 H7 N2	c1cc[nH+]c....
43	1XUK	Ki = 19 uM	BAB	C17 H19 N8	c1cc2c(cc1....
44	1V2J	Ki = 566 uM	BEN	C7 H8 N2	[H]/N=C(c1....
45	5EG4	Ki = 21 nM	5N7	C42 H56 N10 O6 S	[H]/N=C(c1....
46	6SVJ	-	BEN	C7 H8 N2	[H]/N=C(c1....
47	1K1N	Kd = 153 nM	CCR	C29 H39 N5 O7 S	Cc1cc(c(c(....
48	1V2M	Ki = 51 uM	BEN	C7 H8 N2	[H]/N=C(c1....
49	1C1T	-	BAB	C17 H19 N8	c1cc2c(cc1....
50	1G3E	Ki = 4.2 uM	109	C11 H15 N3 O3	C[C@@H](C(....
51	2FX6	Ki = 200 uM	270	C7 H7 N3	C1=CC2=NC(....
52	2ZQ2	Kd = 276 nM	13U	C23 H35 N5 O2	[H]/N=C(/c....
53	1MTW	-	DX9	C26 H28 N4 O3	[H]/N=C(C)....
54	1QA0	-	270	C7 H7 N3	C1=CC2=NC(....
55	1F0T	Ki = 1000 nM	PR1	C19 H19 N5 O4 S2	c1cc2c(cc(....
56	1O3E	Ki = 0.011 uM	696	C21 H17 N3 O	c1ccc(cc1)....
57	1AZ8	-	IN4	C20 H24 N4 O2	[H]/N=C(c1....
58	1Y3W	Ki = 1680 nM	UIP	C26 H30 N4 O3	CC[C@@H]1[....
59	2BY9	-	BAM	C7 H9 N2	c1ccc(cc1)....
60	1QB6	Ki = 870 nM	623	C20 H18 F2 N5 O2	[H]/N=C(/c....
61	1O3N	-	785	C15 H11 F3 N4 O2	c1cc2c(cc1....
62	3GY3	Kd = 2.36 uM	PNT	C19 H24 N4 O2	c1cc(ccc1C....
63	3NKK	Kd = 20 uM	JLZ	C8 H9 F N2	[H]/N=C(/c....
64	3GY4	Kd = 8 uM	PBZ	C7 H10 N3	c1cc(ccc1C....
65	1TNL	Ki = 13.3 mM	TPA	C9 H12 N	c1ccc(cc1)....
66	1C2K	-	ABI	C8 H9 N4	c1cc2c(cc1....
67	1V2K	Ki = 0.65 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
68	1O3J	Ki = 0.17 uM	334	C15 H13 Br N4 O	Cc1cc(c(c(....
69	2BZA	Ki = 1.58 mM	ABN	C7 H9 N	c1ccc(cc1)....
70	2ZDK	-	50U	C22 H32 N4 O2	[H]/N=C(/c....
71	5MNQ	Kd = 3.6 uM	J3I	C21 H32 N6 O2	[H]/N=C(N)....
72	1C5P	Ki = 21 uM	BAM	C7 H9 N2	c1ccc(cc1)....
73	1K1M	Kd = 40 nM	FD4	C26 H29 N5 O4 S	CC(=O)N1CC....
74	6B6R	-	BEN	C7 H8 N2	[H]/N=C(c1....
75	1MTS	-	BX3	C27 H30 N4 O3	CC(=N)N1CC....
76	1UTO	Kd = 5.32 mM	PEA	C8 H12 N	c1ccc(cc1)....
77	3AAS	Ki = 31 uM	GUS	C11 H14 N4 O3	[H]/N=C(N)....
78	1TNK	Ki = 32.5 mM	PRA	C9 H13 N	c1ccc(cc1)....
79	3GY7	Kd = 30 uM	BEN	C7 H8 N2	[H]/N=C(c1....
80	1O30	Ki = 0.17 uM	693	C24 H17 F N4 O5	c1ccc(c(c1....
81	2BY6	-	BAM	C7 H9 N2	c1ccc(cc1)....
82	2AGG	-	SIN ALA ALA PRO LYS	n/a	n/a
83	6T5W	Ki = 47 uM	J5K	C20 H25 N5 O2	c1ccc(cc1)....
84	3GY5	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
85	1S0R	-	BEN	C7 H8 N2	[H]/N=C(c1....
86	6B6N	-	BEN	C7 H8 N2	[H]/N=C(c1....
87	1C5Q	Ki = 0.44 uM	ESI	C9 H8 I N2 S	c1cc2c(cc(....
88	3T25	-	BEN	C7 H8 N2	[H]/N=C(c1....
89	1GHZ	Ki = 16 uM	120	C13 H12 N5 O	c1cc2c(cc1....
90	1C5U	-	ESP	C8 H8 N3 S	c1cc2cc(sc....
91	1N6X	-	ABN	C7 H9 N	c1ccc(cc1)....
92	1O2V	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
93	1V2Q	Ki = 73.62 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
94	6SV8	-	BEN	C7 H8 N2	[H]/N=C(c1....
95	1TNG	Ki = 1.17 mM	AMC	C7 H16 N	C1CCC(CC1)....
96	3T26	-	BEN	C7 H8 N2	[H]/N=C(c1....
97	6FID	-	BEN	C7 H8 N2	[H]/N=C(c1....
98	5MNO	Kd = 143 uM	MRZ	C6 H13 N3	[H]/N=C(N)....
99	4YTA	-	BEN	C7 H8 N2	[H]/N=C(c1....
100	1GI4	Ki = 0.065 uM	122	C14 H13 N4 O	c1ccc(c(c1....
101	1BTY	-	BEN	C7 H8 N2	[H]/N=C(c1....
102	1K1P	-	MEL	C22 H31 N5 O4	c1cc(ccc1C....
103	1V2T	Ki = 19.56 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
104	1O3G	Ki = 0.011 uM	696	C21 H17 N3 O	c1ccc(cc1)....
105	2TIO	-	BEN	C7 H8 N2	[H]/N=C(c1....
106	1C2D	Ki = 0.0052 uM	BAK	C17 H16 N8 O	c1cc2c(cc1....
107	1C1R	Ki = 0.0235 uM	BAI	C16 H14 N6	c1ccc2c(c1....
108	1C2H	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
109	1O36	Ki = 1.1 uM	607	C24 H19 N5 O5	c1ccc(c(c1....
110	2BY7	-	BAM	C7 H9 N2	c1ccc(cc1)....
111	3GY8	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
112	5T3H	-	BEN	C7 H8 N2	[H]/N=C(c1....
113	3ITI	ic50 = 0.27 uM	BRV	C8 H4 Br3 N O4	c1(c(c(c(c....
114	2ZFS	-	12U	C22 H33 N5 O2	[H]/N=C(/c....
115	3GY6	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
116	1O3L	-	678	C17 H13 Br N3 O3	c1cc2c(cc1....
117	1BJU	Ki = 6.2 uM	GP6	C14 H13 Cl N4 O	[H]/N=C(c1....
118	1XUJ	Ki < 1 nM	BOZ	C17 H18 N8 O Zn	c1cc2c(cc1....
119	1TX7	Ki = 25 uM	4CM	C8 H11 N2 O2 P	C[P@](=O)(....
120	6B6O	-	BEN	C7 H8 N2	[H]/N=C(c1....
121	3M35	-	M35	C25 H20 F4 N4 O3 S	CS(=O)(=O)....
122	1MTU	-	BX3	C27 H30 N4 O3	CC(=N)N1CC....
123	1O32	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
124	3T27	-	BEN	C7 H8 N2	[H]/N=C(c1....
125	5LH4	-	6W4	C32 H34 N6 O2	c1ccc(cc1)....
126	1O2Q	Ki = 0.021 uM	991	C20 H20 Cl N3 O2	c1cc(c(c(c....
127	1K1J	Kd = 28 nM	FD2	C27 H30 N4 O5 S	[H]/N=C(/c....
128	5MNN	-	MRZ	C6 H13 N3	[H]/N=C(N)....
129	1C1S	-	BAB	C17 H19 N8	c1cc2c(cc1....
130	1QBO	Ki = 18 nM	711	C27 H31 N6 O	Cc1[nH]c2c....
131	1V2R	Ki = 278.96 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
132	1C5R	-	ESI	C9 H8 I N2 S	c1cc2c(cc(....
133	6SVV	-	BEN	C7 H8 N2	[H]/N=C(c1....
134	1K1O	-	IGN	C21 H38 N6 O4	C1CCC(CC1)....
135	2ZFT	-	10U	C20 H29 N5 O2	c1cc(ccc1C....
136	1TIO	-	BAM	C7 H9 N2	c1ccc(cc1)....
137	1V2U	Ki = 427 uM	BEN	C7 H8 N2	[H]/N=C(c1....
138	1MTV	-	BX3	C27 H30 N4 O3	CC(=N)N1CC....
139	1Y5B	Kd = 1.26 uM	TL3	C20 H22 N4 O4	c1cc(ccc1C....
140	1G36	Ki = 67 nM	R11	C25 H25 N7	[H]/N=C(/c....
141	6SVZ	-	BEN	C7 H8 N2	[H]/N=C(c1....
142	1O2L	-	762	C20 H15 Cl N4 O	c1ccc(cc1)....
143	1TX8	Ki = 1800 uM	AM4	C8 H10 N2 O2 S	CS(=O)(=O)....
144	1GI1	Ki = 3.6 uM	BMZ	C14 H13 N4 O	c1ccc(c(c1....
145	1V2W	Ki = 97.79 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
146	6SV6	-	BEN	C7 H8 N2	[H]/N=C(c1....
147	1O3H	Ki = 0.05 uM	907	C16 H14 Br N3 O	Cc1cc(c(c(....
148	4NCY	-	BEN	C7 H8 N2	[H]/N=C(c1....
149	1O35	-	802	C14 H11 F N4 O	c1cc2c(cc1....
150	1PPC	Ki = 0.69 uM	MID	C27 H31 N5 O4 S	[H]/N=C(/c....
151	1TNI	Ki = 0.1 mM	PBN	C10 H15 N	c1ccc(cc1)....
152	6SVU	-	BEN	C7 H8 N2	[H]/N=C(c1....
153	1V2S	Ki = 68 uM	BEN	C7 H8 N2	[H]/N=C(c1....
154	1LQE	Ki = 1507 nM	IMA	C34 H36 N5 O2	C[N+](C)(C....
155	1O2S	Ki = 3.4 uM	CR4	C14 H12 N4 O	c1ccc(c(c1....
156	1O3M	-	785	C15 H11 F3 N4 O2	c1cc2c(cc1....
157	6E5M	-	CYS THR LYS SER ILE PRO PRO GLN CYS	n/a	n/a
158	1O2X	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
159	1O38	Ki = 0.15 uM	653	C22 H22 N5 O	c1ccc(cc1)....
160	1G3B	Ki = 1.8 uM	108	C11 H15 N3 O3	C[C@@H](C(....
161	1BJV	Ki = 13 uM	GP8	C20 H18 N4 O2	c1ccc(cc1)....
162	1C1P	-	BAI	C16 H14 N6	c1ccc2c(c1....
163	1C2J	-	BAK	C17 H16 N8 O	c1cc2c(cc1....
164	1C2F	-	BAH	C17 H18 N8 O2	c1cc2c(cc1....
165	3LJJ	Kd = 300 nM	10U	C20 H29 N5 O2	c1cc(ccc1C....
166	1O3I	Ki = 0.05 uM	907	C16 H14 Br N3 O	Cc1cc(c(c(....
167	1Y3V	Ki = 2300 nM	UIR	C27 H30 N4 O3	c1cc(ccc1[....
168	1UTP	Kd = 36 mM	PBN	C10 H15 N	c1ccc(cc1)....
169	2BLV	-	BEN	C7 H8 N2	[H]/N=C(c1....
170	6SVG	-	BEN	C7 H8 N2	[H]/N=C(c1....
171	1TNJ	Ki = 11 mM	PEA	C8 H12 N	c1ccc(cc1)....
172	3GY2	Kd = 1.8 uM	BRN	C14 H15 N7	c1cc(ccc1C....
173	6T0M	Ki = 39 uM	GOZ	C20 H26 N6 O2	c1ccc(cc1)....
174	6B6S	-	BEN	C7 H8 N2	[H]/N=C(c1....
175	1O2P	-	972	C18 H19 Cl N4 O2	CC(C)COc1c....
176	1K1I	Kd = 264 nM	FD1	C26 H28 N4 O5 S	[H]/N=C(c1....
177	1GJ6	Ki = 0.23 uM	132	C21 H17 Cl N3 O	c1ccc(cc1)....
178	3LJO	Kd = 239 nM	11U	C21 H31 N5 O2	[H]/N=C(/c....
179	1O2Y	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
180	6SVN	-	BEN	C7 H8 N2	[H]/N=C(c1....
181	1O31	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
182	2BY5	-	BAM	C7 H9 N2	c1ccc(cc1)....
183	1XUI	-	BAO	C17 H14 N8 O	c1cc2c(cc1....
184	1C5T	Ki = 80 uM	ESP	C8 H8 N3 S	c1cc2cc(sc....
185	1EB2	Ki = 16 nM	BPO	C28 H28 N4 O3	[H]/N=C(c1....
186	6SVB	-	BEN	C7 H8 N2	[H]/N=C(c1....
187	1O2K	Ki = 0.12 uM	656	C18 H20 N4 O2	CC(C)COc1c....
188	5LGO	-	6VZ	C27 H36 N6 O4	CNC(=O)[C@....
189	1GI0	-	BMZ	C14 H13 N4 O	c1ccc(c(c1....
190	1V2P	Ki = 18.45 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
191	1TPS	ic50 = 10 nM	OSL DLE THR ARG GLU LEU YNM VAL	n/a	n/a
192	1N6Y	-	ABN	C7 H9 N	c1ccc(cc1)....
193	1O34	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
194	6SUX	-	BEN	C7 H8 N2	[H]/N=C(c1....
195	2ZDL	-	45U	C20 H28 N4 O3	[H]/N=C(/c....
196	1PPH	Ki = 1.2 uM	0ZG	C22 H28 N4 O3 S	[H]/N=C(/c....
197	2G5N	-	23M	C16 H15 N3	[H]/N=C(c1....
198	1G3D	Ki = 2.8 uM	108	C11 H15 N3 O3	C[C@@H](C(....
199	5MOO	Kd = 48.5 mM	WOT	C6 H8 N	c1ccc(cc1)....
200	1O2U	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
201	1O2R	-	CR9	C21 H23 F N4 O2	C[C@H]1CCC....
202	3QK1	-	BEN	C7 H8 N2	[H]/N=C(c1....
203	6SVX	-	BEN	C7 H8 N2	[H]/N=C(c1....
204	5MNH	Kd = 20.7 uM	BAM	C7 H9 N2	c1ccc(cc1)....
205	6B6P	-	BEN	C7 H8 N2	[H]/N=C(c1....
206	3T29	-	BEN	C7 H8 N2	[H]/N=C(c1....
207	6EAT	-	CYS THR LYS SER ILE PRO PRO GLN CYS	n/a	n/a
208	1O2H	Ki = 0.068 uM	CR3	C20 H21 N3 O2	c1cc(c(c(c....
209	1QB9	Ki = 36 nM	806	C31 H31 N5 O	[H]/N=C(/C....
210	2BLW	-	BEN	C7 H8 N2	[H]/N=C(c1....
211	1O3B	Ki = 0.074 uM	780	C20 H16 N4 O	c1ccc(cc1)....
212	1O2Z	Ki = 0.78 uM	312	C25 H20 N4 O6	COc1ccccc1....
213	1K1L	Kd = 125 nM	FD3	C24 H27 N5 O3 S	[H]/N=C(/c....
214	1O2O	Ki = 0.44 uM	950	C18 H19 F N4 O2	CC(C)COc1c....
215	1C1Q	-	BAI	C16 H14 N6	c1ccc2c(c1....
216	1F0U	Ki = 69 nM	RPR	C27 H30 N4 O3	C[C@H]([C@....
217	1C2G	-	BAH	C17 H18 N8 O2	c1cc2c(cc1....
218	1O37	Ki = 0.15 uM	653	C22 H22 N5 O	c1ccc(cc1)....
219	1O3F	Ki = 0.011 uM	696	C21 H17 N3 O	c1ccc(cc1)....
220	1JIR	-	AML	C5 H13 N	CCCCCN
221	1O2N	Ki = 0.81 uM	762	C20 H15 Cl N4 O	c1ccc(cc1)....
222	1O3O	-	785	C15 H11 F3 N4 O2	c1cc2c(cc1....
223	1CE5	Ki = 18.4 uM	BEN	C7 H8 N2	[H]/N=C(c1....
224	5MNB	Kd = 3.3 mM	2AP	C5 H7 N2	c1cc[nH+]c....
225	6DZF	-	BEN	C7 H8 N2	[H]/N=C(c1....
226	5LH8	-	6WH	C31 H38 N6 O3	COc1cc(ccc....
227	2ZHD	-	12U	C22 H33 N5 O2	[H]/N=C(/c....
228	1O2J	Ki = 0.12 uM	656	C18 H20 N4 O2	CC(C)COc1c....
229	1AQ7	ic50 = 0.9 uM	34H DIL XPR AG2	n/a	n/a
230	1O3K	Ki = 0.17 uM	334	C15 H13 Br N4 O	Cc1cc(c(c(....
231	2G5V	-	22M	C16 H15 N3	[H]/N=C(c1....
232	1Y5U	Kd = 0.22 uM	TL4	C20 H22 N4 O4	c1cc(cc(c1....
233	6SVI	-	BEN	C7 H8 N2	[H]/N=C(c1....
234	1J8A	-	BEN	C7 H8 N2	[H]/N=C(c1....
235	6B6Q	-	BEN	C7 H8 N2	[H]/N=C(c1....
236	1QB1	Ki = 170 nM	974	C28 H27 F2 N6 O5	Cn1ccnc1c2....
237	1O2W	Ki = 1.4 uM	847	C18 H13 Br N4 O5	c1cc2c(cc1....
238	1XUF	Ki = 0.09 uM	BAZ	C17 H16 N8 Zn	[H]/N=C(c1....
239	1QBN	Ki = 1400 nM	688	C22 H17 N5 O5	c1cc(cc(c1....
240	1O33	Ki = 1.8 uM	801	C13 H11 N5 O	c1cc(c(nc1....
241	1V2O	Ki = 18.45 uM	ANH	C20 H24 N4 O5 S	Cc1ccc(cc1....
242	1C1N	-	BAM	C7 H9 N2	c1ccc(cc1)....
243	1UTN	Kd = 0.321 mM	ABN	C7 H9 N	c1ccc(cc1)....
244	6SVD	-	BEN	C7 H8 N2	[H]/N=C(c1....
245	6T0P	Ki = 62 uM	M6Q	C20 H25 N5 O2	c1ccc(cc1)....
246	6SVW	-	BEN	C7 H8 N2	[H]/N=C(c1....
247	4NA8	Ki = 1.5 nM	1T6	C31 H28 N4 O3	[H]/N=C(/c....
248	5WB6	Ki = 0.02 nM	9ZM	C31 H26 Cl F N10 O4	COC(=O)Nc1....
249	5Q0H	Ki = 12 nM	9F1	C27 H26 Cl F2 N5 O4	Cc1cc(c(c(....
250	5TKT	Ki = 3.2 nM	7DS	C28 H26 Cl N9 O4	COC(=O)Nc1....
251	4CRG	-	J4X	C22 H18 N6 O	[H]/N=C(c1....
252	5EXL	Ki = 3.7 nM	5SS	C28 H31 N5 O2	c1ccc(cc1)....
253	6TS5	ic50 = 0.003 uM	NW2	C27 H29 N O5	CC(C)c1cc(....
254	6VLU	Ki = 149.1 nM	R2Y	C27 H37 F2 N5 O2	CC(C)C[C@H....
255	5E2O	Ki = 2 nM	5JM	C26 H21 Cl N6 O4	c1ccc(cc1)....
256	4CRB	Ki = 0.027 uM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
257	6TS6	ic50 = 0.004 uM	NW5	C27 H26 N2 O4	CC(C)(C#N)....
258	5TKS	Ki = 68 nM	7DL	C29 H30 Cl2 N8 O3	COC(=O)Nc1....
259	5QTY	Ki = 2.5 nM	QLJ	C32 H33 Cl N8 O5	CCOC(=O)[C....
260	5Q0E	Ki = 0.69 nM	9FD	C29 H30 Cl N9 O4	C[C@H]1CCC....
261	4CRE	-	MVN	C10 H8 Cl N O	CC1=CC(=O)....
262	4CRA	Ki = 0.06 uM	XJ8	C29 H25 N5 O4	c1ccc(cc1)....
263	1ZHR	-	BEN	C7 H8 N2	[H]/N=C(c1....
264	5E2P	Ki = 1.6 nM	7P0	C28 H24 Cl N7 O4	c1ccc(cc1)....
265	3BG8	-	BEN	C7 H8 N2	[H]/N=C(c1....
266	4X6P	Ki = 5 nM	3YU	C28 H23 Cl N10 O	c1ccc(cc1)....
267	5Q0D	Ki = 1 nM	9EY	C27 H26 Cl N9 O4	COC(=O)Nc1....
268	4X6O	Ki = 1.9 nM	3Y4	C29 H26 Cl2 N8 O3	COC(=O)Nc1....
269	5EXN	Ki = 23 nM	5SU	C31 H26 Cl N7 O3	COC(=O)Nc1....
270	4CR9	Ki = 80 uM	OTW	C10 H11 N3	Cc1cc(nc2c....
271	6TS4	ic50 = 2.8 uM	J7B	C22 H20 N2 O3	c1ccc(c(c1....
272	6USY	Ki = 0.0004 uM	QGS	C28 H28 N2 O4	CC(C)c1cc(....
273	4CRC	Ki = 0.0019 uM	OTM	C26 H21 Cl N10 O2	c1ccc(cc1)....
274	5QCL	Ki = 11 nM	BUY	C27 H21 Cl N6 O4	c1ccc2c(c1....
275	1ZHM	-	BEN	C7 H8 N2	[H]/N=C(c1....
276	5EXM	Ki = 6.3 nM	5ST	C29 H34 N4 O3	COC(=O)Nc1....
277	4TY7	Ki = 0.3 nM	39F	C26 H30 Cl N7 O	c1ccc(cc1)....
278	5QTT	Ki = 3.4 nM	QEY	C30 H29 Cl F N7 O4	C[C@@H]1CC....
279	6W50	Ki = 0.3 nM	SWP	C31 H29 Cl F2 N4 O4	C[C@@H]1CC....
280	5QQP	Ki = 5.3 nM	NR7	C29 H30 Cl N5 O4	COC(=O)Nc1....
281	6C0S	Ki = 89 nM	EEJ	C31 H31 Cl2 N9 O4	CC(=O)N1CC....
282	4CRF	Ki = 0.0005 uM	R9B	C29 H23 Cl N4 O5	c1ccc(cc1)....
283	5QCN	Ki = 6 nM	BVM	C36 H34 Cl N7 O7	CCOC(=O)[C....
284	6VLV	Ki = 5.33 nM	R3A	C19 H25 Cl N6 O4 S	[H]/N=C(/N....
285	5QTV	Ki = 1.1 nM	QLS	C28 H27 Cl F3 N9 O3	COC(=O)Nc1....
286	4X6M	Ki = 5.8 nM	3Y3	C27 H26 Cl2 N8 O	c1ccc(cc1)....
287	5QTW	Ki = 0.46 nM	QLM	C29 H30 Cl N9 O5	COC(=O)[C@....
288	4CR5	Ki = 70 uM	0TU	C9 H6 Cl N O	c1cc2c(cc1....
289	4CRD	Ki = 0.08 uM	OTJ	C22 H22 Cl2 N8 O3	COC(=O)Nc1....
290	5QCM	Ki = 110 nM	BVJ	C28 H23 Cl F N7 O4	COC(=O)Nc1....
291	5NB6	ic50 = 0.5 uM	8S2	C22 H21 F3 N6 O4	c1ccc2c(c1....
292	6FTY	-	E7H	C20 H24 N4 O2	c1cc2c(cc(....
293	6QMR	ic50 = 0.012 uM	J6T	C23 H23 N O4	c1ccc(c(c1....
294	5NAW	ic50 = 0.05 uM	8RZ	C23 H20 F3 N5 O4	c1ccc2c(c1....
295	5MT0	Kd ~ 500 uM	QJS	C19 H15 F N2 O3	c1ccc(cc1)....
296	6FUG	Kd = 50 uM	E85	C18 H17 N7 O	c1cc(cc(c1....
297	5NAR	ic50 = 0.5 uM	8RW	C22 H20 F3 N5 O4	c1ccc2c(c1....
298	5FBE	ic50 = 14 uM	5W5	C22 H22 F3 N3 O5	COC(=O)c1c....
299	6FUH	Kd = 170 uM	E88	C20 H23 N5 O2	CC(C)[C@@H....
300	5FBI	Kd = 1600 uM	5WD	C17 H14 N2 O4	c1cc(cc(c1....
301	6QMT	ic50 = 0.12 uM	J7B	C22 H20 N2 O3	c1ccc(c(c1....
302	6FUT	Kd = 20 uM	E82	C24 H24 N2 O	c1ccc2c(c1....
303	6FUJ	ic50 = 120 uM	E8B	C18 H22 N2 O	CC(C)CC(=O....
304	5FCK	Kd = 0.006 uM	5WC	C23 H22 Cl F N6 O3	C[C@H](c1c....
305	5NB7	ic50 = 0.006 uM	8NQ	C21 H19 Br N6 O3	c1ccc2c(c1....
306	5MT4	Kd ~ 500 uM	M7O	C15 H14 N2 O3	c1ccc(cc1)....
307	5NBA	ic50 = 0.05 uM	8S5	C22 H19 F4 N5 O4	c1ccc2c(c1....
308	6FUI	Kd = 35 uM	E7W	C22 H25 N5 O2	c1ccc2c(c1....
309	6FTZ	Kd = 1000 uM	E7E	C17 H16 N4 O2	c1cc(cc(c1....
310	6A8N	Ki = 6.8 nM	CYS PRO ALA TYR SER ARG TYR ILE GLY CYS	n/a	n/a
311	1ELC	-	0Z3	C26 H34 F3 N4 O3	CC(C)c1ccc....
312	1ELD	Ki = 0.2 uM	0Z0	C21 H19 F6 N3 O3	NULL
313	7EST	-	0Z2	C18 H21 F6 N3 O3	CC(C)C[C@@....
314	2BD4	-	LYS TYR PRO PHE VAL GLU PRO ILE	n/a	n/a
315	1ELB	Ki = 70 nM	0Z4	C23 H36 F3 N4 O3	CC(C)C[C@@....
316	6TH7	ic50 = 1.18 nM	O4Q 5XU ABA ILE ABA VAL N9K PHA AA4	n/a	n/a
317	1ELE	Ki = 0.14 uM	0QN	C17 H19 F6 N3 O3	NULL
318	4GVU	ic50 = 30 nM	6NA GLN THR DBU GLJ PHE YNM VAL	n/a	n/a
319	1NES	-	ACE ALA PRO ALA	n/a	n/a
320	2BDB	-	ALA ALA	n/a	n/a
321	1BMA	Ki = 26 uM	0QH	C27 H36 F3 N4 O3	NULL
322	2EST	-	2Z5	C18 H23 F6 N4 O3	NULL
323	1ELA	Ki = 0.44 uM	0Z1	C22 H32 F3 N4 O3	CC(C)c1ccc....
324	1QR3	ic50 = 0.26 uM	ALQ CIR THR DBU GLJ PHE TYJ VAL	n/a	n/a
325	1BIT	-	BEN	C7 H8 N2	[H]/N=C(c1....
326	1HJ8	-	BAM	C7 H9 N2	c1ccc(cc1)....
327	1UTL	Ka = 293 M^-1	PRA	C9 H13 N	c1ccc(cc1)....
328	2TBS	-	BEN	C7 H8 N2	[H]/N=C(c1....
329	2ZPQ	-	BEN	C7 H8 N2	[H]/N=C(c1....
330	1UTJ	Kd = 0.144 mM	ABN	C7 H9 N	c1ccc(cc1)....
331	1UTM	Ka = 243 M^-1	PEA	C8 H12 N	c1ccc(cc1)....
332	1MBQ	-	BEN	C7 H8 N2	[H]/N=C(c1....
333	2ZPS	-	BEN	C7 H8 N2	[H]/N=C(c1....
334	2ZPR	-	BEN	C7 H8 N2	[H]/N=C(c1....
335	1L2E	-	BEN	C7 H8 N2	[H]/N=C(c1....
336	3VFE	-	0HL	C26 H26 N4 O4 S3	[H]/N=C(c1....
337	6QH9	-	J3B	C13 H16 N4 O2	[H]/N=C(/c....
338	6QFH	ic50 = 1.38 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
339	6QHB	-	J2W	C15 H15 N3 O3	[H]/N=C(/c....
340	6SKC	-	BEN	C7 H8 N2	[H]/N=C(c1....
341	1LO6	-	BEN	C7 H8 N2	[H]/N=C(c1....
342	6QFF	ic50 = 2.04 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
343	6QHC	-	135	C14 H13 N3 O2	[H]/N=C(c1....
344	4D8N	ic50 = 1.8 uM	0HM	C24 H24 N5 O2	c1ccc(cc1)....
345	6QFG	ic50 = 3.01 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
346	6QHA	-	J2Q	C16 H17 N3 O3	[H]/N=C(/c....
347	3P8G	-	BEN	C7 H8 N2	[H]/N=C(c1....
348	1EAX	-	BEN	C7 H8 N2	[H]/N=C(c1....
349	2GV6	Ki = 0.046 uM	730	C28 H35 N7 O3 S	[H]/N=C(c1....
350	4R0I	Ki = 0.3 uM	3KM	C27 H33 N5 O4 S	[H]/N=C(c1....
351	4O97	Ki = 3 nM	NTX	C29 H34 N6 O3	[H]/N=C(N)....
352	2GV7	Ki = 0.014 uM	672	C36 H54 N8 O4 S	[H]/N=C(c1....
353	4O9V	Ki = 10 nM	NT4	C27 H30 N6 O3	[H]/N=C(N)....
354	1IAU	Ki = 80 nM	ACE ILE GLU PRO ASJ	n/a	n/a
355	1ANE	-	BEN	C7 H8 N2	[H]/N=C(c1....
356	1J16	Ki = 143 uM	BEN	C7 H8 N2	[H]/N=C(c1....
357	1J14	Ki = 32.2 uM	BEN	C7 H8 N2	[H]/N=C(c1....
358	1BRA	Ki = 15000 uM	BEN	C7 H8 N2	[H]/N=C(c1....
359	1J15	Ki = 143 uM	BEN	C7 H8 N2	[H]/N=C(c1....
360	1TRM	-	BEN	C7 H8 N2	[H]/N=C(c1....
361	1J17	Ki = 6.05 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
362	1ANC	-	BEN	C7 H8 N2	[H]/N=C(c1....
363	1QL9	Ki = 4.45 uM	ZEN	C25 H27 Cl N4 O3 S	c1cc(cc2c1....
364	1DPO	-	BEN	C7 H8 N2	[H]/N=C(c1....
365	1AND	-	BEN	C7 H8 N2	[H]/N=C(c1....
366	1W0Z	Ki = 21 nM	SI1	C18 H29 N5 O5 S	[H]/N=C(c1....
367	4ZHL	Kd = 0.0147 uM	CYS PRO ALA TYR SER ARG TYR ILE GLY CYS	n/a	n/a
368	2VIV	ic50 = 520 nM	VG2	C22 H28 Cl N3 O2	Cc1cc(cc(c....
369	1SC8	Ki = 0.036 uM	2IN	C20 H25 N5 O5 S	c1ccc(cc1)....
370	1OWE	Ki = 0.631 uM	675	C18 H15 N3 O	[H]/N=C(/c....
371	4X1Q	-	CYS PRO ALA TYR SER ARG TYR LEU ASP CYS	n/a	n/a
372	2VIP	ic50 = 5.2 uM	L1R	C18 H20 Cl2 N2 O3	CC(C)Oc1cc....
373	5ZAF	Ki = 166 nM	28I	C16 H21 N7 O2	[H]/N=C(N)....
374	1SQT	Ki = 0.63 uM	UI3	C16 H16 N4 O3 S	[H]/N=C(/c....
375	1W13	Ki = 2 nM	SM1	C21 H28 N6 O5 S	[H]/N=C(/N....
376	1OWH	Ki = 40 nM	239	C19 H18 N4 O	[H]/N=C(/c....
377	1EJN	Ki = 2.4 uM	AGB	C19 H27 N5 O	[H]/N=C(/N....
378	4ZHM	Kd = 0.00081 uM	MRZ CYS PRO ALA TYR SER ALA TYR ILE GLY CYS	n/a	n/a
379	2VIN	ic50 > 1 mM	505	C11 H17 N O	Cc1cccc(c1....
380	5ZA8	Ki = 508 nM	27I	C16 H23 N9 O	[H]/N=C(/N....
381	5ZA7	Ki = 1356 nM	HMX	C12 H18 Cl N7 O	C1CCCN(CC1....
382	4X0W	-	MRZ CYS PRO ALA TYR SER DAL TYR LEU ASP CYS	n/a	n/a
383	1U6Q	-	745	C20 H18 N2	[H]/N=C(/c....
384	5ZA9	Ki = 183 nM	50I	C20 H23 N7 O2	[H]/N=C(/N....
385	2VIQ	ic50 = 1.3 uM	D55	C21 H28 N2 O4	CCOc1ccc(c....
386	4X1P	-	CYS PRO ALA TYR SER DAL TYR LEU ASP CYS MRZ	n/a	n/a
387	6NMB	Ki = 2.01 mM	AMH	C8 H15 N O2	C1CC(CCC1C....
388	5ZAG	Ki = 108 nM	94I	C16 H21 N9 O	[H]/N=C(N)....
389	5ZC5	Ki = 88 nM	09I	C20 H22 F N7 O2	[H]/N=C(/N....
390	1VJ9	Ki = 0.028 uM	5IN	C28 H33 N5 O6 S	c1ccc(cc1)....
391	1F5K	Ki = 180 uM	BAM	C7 H9 N2	c1ccc(cc1)....
392	5ZAE	Ki = 156 nM	EAU	C16 H21 N7 O2	[H]/N=C(/N....
393	1OWD	Ki = 6.3 nM	497	C23 H24 N4 O	CC[C@H]1CN....
394	2VNT	Ki = 9.9 nM	QGG	C15 H16 Cl N5 O4 S	c1cc2c(cc1....
395	2VIO	ic50 = 40 uM	L1O	C9 H9 Cl2 N O3	c1c(cc(c(c....
396	1F5L	Ki = 5.3 uM	AMR	C6 H8 Cl N7 O	c1(c(nc(c(....
397	5ZAJ	Ki = 42 nM	32I	C18 H25 N9 O3	[H]/N=C(/N....
398	2R2W	Ki = 34 uM	4PG	C15 H15 N3 O	[H]/N=C(/N....
399	2VIW	ic50 = 72 nM	D56	C24 H32 Cl N3 O3	CCOc1c(cc(....
400	1W11	Ki = 6 nM	SK1	C21 H27 N5 O5 S	[H]/N=C(c1....
401	1SQA	Ki = 0.00062 uM	UI1	C23 H21 N7 O	c1cnc(nc1)....
402	1VJA	Ki = 0.02 uM	7IN	C21 H27 N5 O6 S	c1ccc(cc1)....
403	1SQO	Ki = 0.035 uM	UI2	C15 H13 N5	c1cc2ccc(c....
404	1GDN	-	GLY ALA LYS	n/a	n/a
405	1FY5	-	GLY ALA LYS	n/a	n/a
406	1FY4	-	GLY ALA ARG	n/a	n/a
407	1PQ8	-	GLY GLY ARG	n/a	n/a
408	1FN8	-	GLY ALA ARG	n/a	n/a
409	1PQ7	-	ARG	C6 H15 N4 O2	C(C[C@@H](....
410	1PQ5	-	ARG	C6 H15 N4 O2	C(C[C@@H](....
411	1H4W	Ki = 22 uM	BEN	C7 H8 N2	[H]/N=C(c1....
412	5TP0	Ki = 3.66 uM	BRN	C14 H15 N7	c1cc(ccc1C....
413	1T32	Ki = 38 nM	OHH	C40 H35 N2 O6 P	CN(C1CCN(C....
414	4K60	ic50 = 570 uM	1P8	C8 H6 Br N O	c1cc2c(cc1....
415	1T31	Ki = 2.3 nM	OHH	C40 H35 N2 O6 P	CN(C1CCN(C....
416	4K5Z	-	1P7	C8 H6 Cl N O	c1cc2c(cc1....
417	3N7O	Ki = 72 nM	N7O	C19 H15 Cl F2 N O3 P S	C[P@@](=O)....
418	3S0N	ic50 = 180 nM	0BB	C21 H20 N2 O3 S	Cc1cccc2c1....
419	5YJM	Kd = 0.000000064 M	8W3	C30 H32 Cl N5 O6	CC[C@H](c1....
420	4K2Y	ic50 = 470 uM	ES2	C8 H6 Cl N O	c1cc2c(cc1....
421	5YJP	ic50 = 0.24 uM	8W6	C26 H31 Cl N4 O6	CC[C@H](c1....
422	4K69	ic50 = 0.04 uM	1P9	C22 H22 Br N3 O4	CCC[C@@H](....
423	1OSS	Ki = 16.4 uM	BEN	C7 H8 N2	[H]/N=C(c1....
424	3BEU	-	BEN	C7 H8 N2	[H]/N=C(c1....
425	5XWL	-	ACE THR ARG GLU	n/a	n/a
426	5XWJ	-	ACE THR ARG GLU	n/a	n/a
427	1V6D	-	PRO ASP AIB LEU AIB LEU ALA TBF NME	n/a	n/a
428	1YF4	Ki = 5 nM	CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2	n/a	n/a
429	1S6H	-	4BZ	C8 H10 N2 O	[H]/N=C(c1....
430	1S83	-	4HA	C4 H12 N O	C(CCO)C[NH....
431	1S5S	-	PG3	C4 H12 N3 O	C(CNC(=[NH....
432	5A09	ic50 = 3.5 nM	JJD	C23 H18 F3 N3 O4	CC1=C([C@H....
433	5A8X	ic50 = 6.5 nM	IUY	C24 H20 F3 N4 O2	CCOC(=O)C1....
434	5ABW	ic50 = 17 nM	WQQ	C26 H24 Cl N3 O5 S	Cc1c(c(on1....
435	5A8Y	ic50 = 0.17 nM	VBM	C23 H16 F3 N7 O2	CC1=C([C@H....
436	5A0B	ic50 = 5 nM	JJX	C29 H29 F3 N6 O2	CC1=C([C@H....
437	5A8Z	ic50 = 28 nM	IUL	C21 H16 F3 N5 O2	CN1CC2=C([....
438	3Q77	ic50 = 6 nM	2HY	C22 H18 F3 N3 O4	CC1=C([C@H....
439	5A0C	ic50 = 0.54 nM	JJV	C21 H15 F3 N4 O3 S	CC1=C([C@H....
440	5A0A	Ki = 15 nM	JJS	C20 H15 F3 N4 O2	CC1=C([C@H....
441	2AIQ	-	BEN	C7 H8 N2	[H]/N=C(c1....
442	2OQ5	-	BEN	C7 H8 N2	[H]/N=C(c1....
443	5F03	-	5TA	C24 H20 Cl N3 O3	c1cc(cc(c1....
444	2ZA5	Ki = 3.7 nM	2FF	C26 H24 N2 O3	c1ccc(cc1)....
445	2FPZ	Ki = 110 uM	270	C7 H7 N3	C1=CC2=NC(....
446	2BM2	Ki = 15 nM	PM2	C26 H29 N3 O	c1ccc(cc1)....
447	3V7T	Ki = 62 nM	0GX	C23 H28 Br F N2 O2 S	CCCOc1c(c(....
448	2ZEB	-	11M	C23 H24 N2 O2 S2	CSc1c2cccc....
449	4A6L	Ki = 10 nM	P43	C25 H23 F N2 O2	c1ccc(c(c1....
450	2ZEC	-	11N	C22 H24 N2 O2	c1ccc(cc1)....
451	4NFE	-	BEN	C7 H8 N2	[H]/N=C(c1....
452	2ANW	-	BAM	C7 H9 N2	c1ccc(cc1)....
453	2ANY	-	BAM	C7 H9 N2	c1ccc(cc1)....
454	5TJX	-	GBT	C29 H33 N7 O3	Cc1c2c(cc(....
455	6O1S	-	7SD	C23 H25 N7 O	Cc1cc(nc(c....
456	6T7P	Ki = 0.97 uM	MU8	C26 H24 Cl N3 O3	c1ccc(cc1)....
457	6QFE	ic50 = 0.08 uM	J08	C23 H22 N6 O	[H]/N=C(/c....
458	6B74	-	BEN	C7 H8 N2	[H]/N=C(c1....
459	1A0J	-	BEN	C7 H8 N2	[H]/N=C(c1....
460	2ZGJ	-	SER SER GLY LYS VAL PRO LEU SER	n/a	n/a
461	2ZGH	-	SER SER GLY LYS VAL PRO LEU	n/a	n/a
462	2BDG	-	PBZ	C7 H10 N3	c1cc(ccc1C....
463	5Y9L	ic50 = 1.9 uM	8R3	C24 H28 Cl N5 O5	CN(C)/N=C1....
464	5YJK	ic50 = 0.82 uM	8VX	C24 H30 Cl N5 O5 S	CN(C)/N=C1....
465	5FAH	ic50 = 0.7 uM	5VT	C26 H29 N3 O3	COc1ccc(cc....
466	3TJV	-	PRO THR SER TYR ALA GLY ASP ASP SER GLY	n/a	n/a
467	6AHS	ic50 = 1.5 uM	9YO	C19 H18 Cl N3 O2 S	Cc1ccc2c(c....
468	5ZFI	ic50 = 1.2 uM	9C9	C26 H29 Cl2 N7 O2	Cn1cc(cn1)....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: 135; Similar ligands found: 3

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	135	1	1
2	J2Q	0.542373	0.808511
3	J2W	0.533333	0.883721

Similar Ligands (3D)

Ligand no: 1; Ligand: 135; Similar ligands found: 325

No:	Ligand	Similarity coefficient
1	J2N	0.9990
2	J3B	0.9902
3	BOS	0.9604
4	TFX	0.9592
5	0NJ	0.9410
6	72H	0.9335
7	124	0.9309
8	AZB	0.9308
9	WG8	0.9307
10	SJR	0.9288
11	LWA	0.9285
12	G2V	0.9281
13	Y27	0.9277
14	F36	0.9263
15	06R	0.9261
16	1UR	0.9257
17	N5B	0.9251
18	5TU	0.9242
19	1UZ	0.9235
20	120	0.9227
21	O53	0.9221
22	GEN	0.9208
23	29F	0.9204
24	3K1	0.9202
25	W2E	0.9192
26	BMZ	0.9182
27	122	0.9182
28	1SX	0.9177
29	D64	0.9169
30	A64	0.9162
31	GN5	0.9161
32	1R5	0.9157
33	1HP	0.9154
34	08C	0.9151
35	A26	0.9148
36	907	0.9144
37	31F	0.9143
38	1V0	0.9131
39	801	0.9127
40	121	0.9126
41	1UT	0.9123
42	A63	0.9122
43	CR4	0.9122
44	4FC	0.9119
45	F08	0.9119
46	XAV	0.9113
47	IY5	0.9110
48	397	0.9107
49	2ZI	0.9105
50	5WW	0.9097
51	K97	0.9084
52	WF4	0.9082
53	97K	0.9080
54	6XR	0.9079
55	802	0.9076
56	1V8	0.9071
57	ZTW	0.9071
58	RF2	0.9067
59	334	0.9065
60	WW3	0.9064
61	S45	0.9063
62	LZ3	0.9063
63	23M	0.9061
64	H75	0.9054
65	C0V	0.9053
66	STL	0.9052
67	0S0	0.9052
68	27F	0.9049
69	LI7	0.9048
70	D26	0.9048
71	738	0.9047
72	M16	0.9041
73	136	0.9037
74	1Q2	0.9031
75	5VU	0.9027
76	39R	0.9025
77	A9B	0.9023
78	BP5	0.9022
79	338	0.9018
80	68C	0.9018
81	9C8	0.9008
82	DX8	0.9006
83	NVS	0.9003
84	1GV	0.8996
85	HMO	0.8995
86	205	0.8991
87	K3T	0.8990
88	VGV	0.8990
89	AV7	0.8986
90	H2W	0.8984
91	5XM	0.8983
92	PIT	0.8980
93	E98	0.8979
94	91F	0.8975
95	MI2	0.8972
96	6H2	0.8972
97	245	0.8970
98	L43	0.8962
99	W8L	0.8960
100	25F	0.8958
101	E92	0.8952
102	613	0.8950
103	DFL	0.8949
104	OSY	0.8947
105	JKN	0.8946
106	MRE	0.8943
107	CIU	0.8941
108	RGK	0.8940
109	3F4	0.8939
110	A73	0.8936
111	EES	0.8935
112	L2K	0.8933
113	TEF	0.8932
114	BSU	0.8930
115	SZ5	0.8930
116	BXS	0.8929
117	HPX	0.8929
118	JVB	0.8928
119	9EG	0.8926
120	1Q1	0.8926
121	PIU	0.8924
122	Z3R	0.8921
123	5S9	0.8920
124	MBT	0.8918
125	X2L	0.8917
126	P7V	0.8917
127	GF7	0.8915
128	BUN	0.8915
129	5ZM	0.8914
130	P4T	0.8913
131	U55	0.8913
132	7FZ	0.8912
133	NKI	0.8907
134	LJ5	0.8905
135	IW5	0.8904
136	4ZW	0.8902
137	22M	0.8898
138	HAU	0.8894
139	E8Z	0.8888
140	FJR	0.8885
141	IPJ	0.8883
142	ZUF	0.8880
143	4ZF	0.8880
144	D25	0.8872
145	WA1	0.8871
146	PNW	0.8871
147	JCQ	0.8866
148	JV5	0.8864
149	IDZ	0.8862
150	5OR	0.8861
151	ENY	0.8853
152	7G0	0.8850
153	AP6	0.8850
154	697	0.8849
155	CDJ	0.8848
156	5ER	0.8848
157	TID	0.8845
158	WCU	0.8845
159	20D	0.8844
160	VT3	0.8843
161	9JT	0.8843
162	PIC	0.8840
163	R3P	0.8839
164	M3W	0.8839
165	K0G	0.8837
166	ESJ	0.8835
167	4K9	0.8835
168	83D	0.8835
169	6BK	0.8832
170	GJG	0.8831
171	E9L	0.8830
172	2P3	0.8829
173	4UE	0.8828
174	55H	0.8826
175	SDN	0.8824
176	8M5	0.8823
177	OLU	0.8820
178	ECZ	0.8818
179	MBE	0.8818
180	A9E	0.8815
181	EST	0.8809
182	246	0.8808
183	789	0.8807
184	HCC	0.8806
185	47X	0.8806
186	LC1	0.8805
187	TLT	0.8805
188	7G2	0.8800
189	5ET	0.8798
190	7FC	0.8798
191	1V1	0.8796
192	6P3	0.8794
193	S16	0.8794
194	L02	0.8793
195	GP6	0.8793
196	3G5	0.8792
197	7EH	0.8791
198	HPK	0.8788
199	5EZ	0.8786
200	4CN	0.8786
201	BBP	0.8786
202	J45	0.8783
203	HTK	0.8781
204	40N	0.8781
205	AT2	0.8779
206	Y0R	0.8778
207	8E6	0.8778
208	0MB	0.8776
209	HUL	0.8774
210	8E3	0.8772
211	3MI	0.8771
212	AX1	0.8770
213	MR4	0.8769
214	9YD	0.8769
215	FMH	0.8768
216	HDI	0.8768
217	4KN	0.8767
218	C4E	0.8767
219	PNG	0.8766
220	1UW	0.8766
221	FBC	0.8765
222	CT0	0.8763
223	4P9	0.8757
224	DZ1	0.8757
225	LZ4	0.8756
226	PIQ	0.8755
227	NAR	0.8752
228	DX2	0.8744
229	JMM	0.8739
230	A11	0.8738
231	PNJ	0.8738
232	HH6	0.8734
233	DZ3	0.8734
234	4BE	0.8733
235	1VG	0.8730
236	2L7	0.8727
237	HPZ	0.8727
238	8EC	0.8724
239	ALJ	0.8724
240	PJK	0.8723
241	EQU	0.8722
242	RSV	0.8719
243	S0B	0.8717
244	8XY	0.8717
245	PZV	0.8716
246	0UL	0.8716
247	79X	0.8710
248	BCE	0.8708
249	F33	0.8706
250	U13	0.8706
251	7GK	0.8703
252	PZJ	0.8703
253	2OX	0.8703
254	N08	0.8702
255	041	0.8697
256	XYS XYS	0.8696
257	9M9	0.8689
258	LU2	0.8688
259	MR5	0.8686
260	RE2	0.8686
261	IW4	0.8684
262	BVB	0.8683
263	NU3	0.8675
264	GA6	0.8670
265	M5A	0.8666
266	AU6	0.8665
267	AGI	0.8665
268	IIH	0.8665
269	AOM	0.8664
270	J3Z	0.8664
271	9B2	0.8664
272	SGW	0.8662
273	SAU	0.8660
274	LJ2	0.8660
275	BO1	0.8660
276	CT7	0.8660
277	4B8	0.8659
278	2PV	0.8655
279	F18	0.8650
280	WLH	0.8650
281	LR2	0.8648
282	1V4	0.8646
283	FTK	0.8646
284	88X	0.8646
285	FJU	0.8644
286	OSJ	0.8642
287	IW3	0.8641
288	YZ9	0.8640
289	NNF	0.8640
290	ESR	0.8637
291	5M2	0.8635
292	J84	0.8635
293	6VW	0.8633
294	J1K	0.8632
295	E6Q	0.8631
296	MHB	0.8629
297	7EL	0.8628
298	SNP	0.8628
299	0XR	0.8624
300	NPZ	0.8623
301	JL7	0.8617
302	XYP XYP	0.8612
303	6JP	0.8611
304	3CA	0.8602
305	KWD	0.8594
306	AO	0.8587
307	6T5	0.8586
308	5Z5	0.8581
309	SLX	0.8577
310	2PK	0.8572
311	JCZ	0.8561
312	QUE	0.8560
313	CUE	0.8557
314	EBB	0.8557
315	833	0.8554
316	M4N	0.8551
317	94X	0.8550
318	1CE	0.8539
319	O9T	0.8537
320	80R	0.8533
321	0K7	0.8532
322	TES	0.8530
323	521	0.8528
324	5TT	0.8517
325	T21	0.8513

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

Pocket No.: 1; Query (leader) PDB : 6QFH; Ligand: J08; Similar sites found with APoc: 1

This union binding pocket(no: 1) in the query (biounit: 6qfh.bio1) has 23 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	1FIW	PBZ	47.2973

Pocket No.: 2; Query (leader) PDB : 6QFH; Ligand: J08; 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: 6qfh.bio2) has 22 residues
No:	Leader PDB	Ligand	Sequence Similarity

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