Receptor
PDB id Resolution Class Description Source Keywords
6K3L 2.09 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF CX-4945 BOUND CKA1 FROM C. NEOFORMANS CRYPTOCOCCUS NEOFORMANS VAR. GRUBII SE(STRAIN H99 / ATCC 208821 / CBS 10515 / FGSC 9487) KINASE TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF FUNGAL PATHOGENICITY-RELATED KINASE ALPHA SUBUNIT, CKA1, IN THE HUMAN FUNGAL PAT CRYPTOCOCCUS NEOFORMANS. SCI REP V. 9 14398 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3NG B:401;
Valid;
none;
Kd = 60.1 nM
349.77 C19 H12 Cl N3 O2 c1cc(...
SO4 B:402;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6K3L 2.09 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF CX-4945 BOUND CKA1 FROM C. NEOFORMANS CRYPTOCOCCUS NEOFORMANS VAR. GRUBII SE(STRAIN H99 / ATCC 208821 / CBS 10515 / FGSC 9487) KINASE TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF FUNGAL PATHOGENICITY-RELATED KINASE ALPHA SUBUNIT, CKA1, IN THE HUMAN FUNGAL PAT CRYPTOCOCCUS NEOFORMANS. SCI REP V. 9 14398 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 6KO6 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 6K3L Kd = 60.1 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
3 6ISJ - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
70% Homology Family (155)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 6HOT - CIY C10 H10 O3 COc1cc(ccc....
6 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
8 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
9 6A1C - 9NX C17 H15 Br N4 O2 S COc1cc(c(c....
10 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
11 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
13 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
14 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
15 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
16 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
17 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
18 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 6HOR - GJK C11 H12 O3 CC(=O)/C=C....
20 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
21 5MOH - YTX C9 H10 O4 COc1cc(ccc....
22 6JWA ic50 = 10.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
23 6HNW ic50 = 200 nM CUE C15 H8 O5 c1cc2c(cc1....
24 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
25 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
26 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
27 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
28 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
29 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
30 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
31 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
32 6HOQ - FER C10 H10 O4 COc1cc(ccc....
33 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
34 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
35 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
36 6HME - FXB C21 H21 N O3 CC(C)n1c2c....
37 6HOP - FER C10 H10 O4 COc1cc(ccc....
38 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
39 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
40 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
41 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
42 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
43 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
44 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
45 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
46 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
47 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
48 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
49 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
50 6HBN - FXB C21 H21 N O3 CC(C)n1c2c....
51 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
52 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
53 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
54 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
55 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
56 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
57 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
58 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
59 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
60 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
61 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
62 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
63 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
64 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
65 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
66 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
67 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
69 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
70 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
71 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
72 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
74 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
75 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
76 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
77 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
78 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
79 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
80 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
82 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
83 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
84 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
85 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
86 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
87 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
88 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
89 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
90 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
91 6HOU - V55 C8 H8 O3 COc1cc(ccc....
92 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
93 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
94 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
95 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
96 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
97 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
98 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
99 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
100 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
101 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
102 6HNY - GHT C19 H19 N O4 CN1CCc2cc(....
103 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
104 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
105 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
106 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
107 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
108 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
109 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
110 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
111 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
112 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
113 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
114 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
115 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
116 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
117 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
118 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
119 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
120 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
121 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
122 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
123 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
124 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
125 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
126 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
127 6QS5 ic50 = 0.57 uM JGB C10 H8 N2 O3 c1cc(c(cc1....
128 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
129 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
130 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
131 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
132 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
133 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
134 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
135 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
136 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
137 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
138 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
139 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
140 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
141 6KO6 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
142 6K3L Kd = 60.1 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
143 6ISJ - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
144 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
145 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
146 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
147 6HMD - GDW C21 H24 N2 O2 CCN(CC)CCn....
148 6HMQ - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
149 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
150 6HMB - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
151 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
152 6HMC - FXB C21 H21 N O3 CC(C)n1c2c....
153 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
154 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
155 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
50% Homology Family (92)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 6Q3F - HEW C5 H5 Br N2 c1cnc(cc1B....
21 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
22 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
23 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
24 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
25 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
26 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
27 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
28 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
29 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
30 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
31 6HOT - CIY C10 H10 O3 COc1cc(ccc....
32 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
34 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
35 6A1C - 9NX C17 H15 Br N4 O2 S COc1cc(c(c....
36 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
37 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
39 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
40 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
41 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
42 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
43 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
44 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 6HOR - GJK C11 H12 O3 CC(=O)/C=C....
46 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
47 5MOH - YTX C9 H10 O4 COc1cc(ccc....
48 6JWA ic50 = 10.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
49 6HNW ic50 = 200 nM CUE C15 H8 O5 c1cc2c(cc1....
50 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
51 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
52 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
53 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
54 6R49 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
55 6R4A - JRT C17 H17 N3 O c1ccc(cc1)....
56 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
57 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
58 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
59 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
60 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
61 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
62 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
63 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
64 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
65 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
66 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
67 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
68 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
69 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
70 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
71 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
72 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
73 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
74 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
76 6K3L Kd = 60.1 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
77 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
78 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
79 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
80 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
81 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
82 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
83 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
84 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
85 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
86 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
87 6HMD - GDW C21 H24 N2 O2 CCN(CC)CCn....
88 6HMQ - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
89 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
90 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
91 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
92 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3NG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3NG 1 1
2 E1B 0.461538 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6K3L; Ligand: 3NG; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 6k3l.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5DMZ ADP 13.9053
2 4YZN 4K5 18.0473
3 3SRV S19 20.7101
4 5WNL STU 21.0059
5 3E8N ATP 26.3314
6 3E8N VRA 26.3314
7 5HVJ ANP 28.4024
8 4N70 2HX 28.9941
9 2A19 ANP 29.2899
10 5DBX ANP 29.8817
11 5DBX ANP 29.8817
12 2F2U M77 31.0651
13 2WQN ADP 32.2581
14 2Z7R STU 32.5444
15 3DAK ANP 33.7931
16 3DAK ANP 33.7931
17 3DAK ANP 33.7931
18 4WB6 ATP 34.0237
19 3V8S 0HD 34.0237
20 3V8S 0HD 34.0237
21 4NW6 2NS 34.0237
22 3V8S 0HD 34.0237
23 3V8S 0HD 34.0237
24 4WNP 3RJ 34.8432
25 4WNP 3RJ 34.8432
26 2QCS ANP 34.9112
27 3M2W L8I 37.8698
28 4BFM ANP 39.3491
29 3KN5 ANP 39.3846
30 6QF4 ADP 40.5325
31 3C0G 3AM 40.5325
32 3RWP ABQ 40.8284
33 3RWP ABQ 40.8284
34 5LI1 ANP 41.1243
35 5LVP ATP 41.716
36 4F9C 0SX 42.6035
37 6P5S 3NG 43.1953
38 1PHK ATP 43.2886
39 2JLD AG1 44.0828
40 4NM5 ADP 44.0828
41 2VN9 GVD 44.5183
42 2VN9 GVD 44.5183
43 5JZJ AN2 44.7811
44 4UX9 ANP 46.4497
45 4UX9 ANP 46.4497
46 6FYL 3NG 47.0414
47 6FYV 3NG 47.929
48 4H3P ANP 49.1124
49 4H3P ANP 49.1124
50 4H3Q ANP 49.1124
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