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Receptor
PDB id Resolution Class Description Source Keywords
5EGM 1.84 Å EC: 3.4.21.22 DEVELOPMENT OF A NOVEL TRICYCLIC CLASS OF POTENT AND SELECTI INHIBITORS HOMO SAPIENS SERINE PROTEINASE BLOOD COAGULATION COAGULATION FACTOR HYHYDROLASE INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR
Ref.: DEVELOPMENT OF A NOVEL TRICYCLIC CLASS OF POTENT AN SELECTIVE FIXA INHIBITORS. BIOORG.MED.CHEM.LETT. V. 25 5437 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5NY A:303;
Valid;
none;
Ki = 2.4 nM
550.014 C29 H24 Cl N9 O Cc1cc...
NHE A:302;
Invalid;
none;
submit data
207.29 C8 H17 N O3 S C1CCC...
NA A:301;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EGM 1.84 Å EC: 3.4.21.22 DEVELOPMENT OF A NOVEL TRICYCLIC CLASS OF POTENT AND SELECTI INHIBITORS HOMO SAPIENS SERINE PROTEINASE BLOOD COAGULATION COAGULATION FACTOR HYHYDROLASE INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR
Ref.: DEVELOPMENT OF A NOVEL TRICYCLIC CLASS OF POTENT AN SELECTIVE FIXA INHIBITORS. BIOORG.MED.CHEM.LETT. V. 25 5437 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
2 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
3 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
4 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
5 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
6 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
2 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
3 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
4 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
5 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
6 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
50% Homology Family (126)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IIT ic50 = 9.5 nM D14 C26 H29 Cl N6 O3 S C[N@@]1Cc2....
2 2Q1J ic50 = 0.0008 uM FXI C28 H29 Cl F N3 O4 S CCCCN(C(=O....
3 2VVC - LZF C23 H22 Cl F N4 O4 S CO[C@H]1C[....
4 3KQC Ki = 2.2 nM LGK C28 H21 F3 N6 O4 S CS(=O)(=O)....
5 2P95 Ki = 0.43 nM ME5 C22 H20 Cl N3 O3 S c1cc(ccc1C....
6 2Y5F Ki = 2 nM XWG C25 H32 Cl N4 O4 S c1cc(sc1c2....
7 2W26 Ki = 0.4 nM RIV C19 H18 Cl N3 O5 S c1cc(ccc1N....
8 2XC4 Ki = 0.009 uM IVK C25 H21 Cl F4 N4 O3 c1cc(ccc1N....
9 3FFG Ki = 0.84 nM FFG C32 H28 F3 N7 O3 c1ccc(c(c1....
10 2P3U - 663 C23 H18 Cl3 N5 O3 S Cn1ccnc1Cc....
11 2FZZ Ki = 30 pM 5QC C31 H27 F3 N6 O3 c1ccc(c(c1....
12 3KQE Ki = 8.1 nM LGM C32 H31 N7 O2 Cc1c2c(n(n....
13 2P93 Ki = 1.5 nM ME1 C19 H16 Cl N3 O3 S c1cc(ccc1C....
14 3M37 - M37 C24 H19 F4 N5 O3 S c1ccc(c(c1....
15 2W3K ic50 = 0.08 nM L1D C29 H24 Cl F N4 O4 c1ccc(cc1)....
16 1MQ6 Ki = 7 pM XLD C23 H20 Cl3 N5 O4 S CN(Cc1csc(....
17 2VWM - LZI C27 H27 Cl F N5 O4 S c1cc(c(cc1....
18 1Z6E Ki = 0.19 nM IK8 C24 H20 F4 N8 O2 CN(C)Cc1nc....
19 2BQ7 Ki = 89 nM IID C25 H31 N3 O2 CC(C)N1CCC....
20 5K0H - 6PK C27 H31 N5 O5 S [H]/N=C(c1....
21 3KL6 ic50 = 0.00000001 M 443 C22 H26 Cl N3 O5 S c1cc(cc2c1....
22 2XBV Ki = 7 nM XBV C24 H21 Cl F3 N5 O3 c1cc(c(cc1....
23 2RA0 Ki = 15.9 nM JNJ C27 H22 F2 N8 O2 CN(C)Cc1nc....
24 2BOK Ki = 0.28 uM 784 C22 H32 N5 O2 C[N+](C)(C....
25 2XBY - 63C C26 H25 Cl F N5 O4 CNC(=O)CN1....
26 2W3I ic50 = 0.1 nM L1C C28 H22 Cl F2 N5 O4 c1cc(ccc1N....
27 2PR3 ic50 = 0.16 nM 237 C26 H25 Cl F N3 O5 S CO[C@@H]1C....
28 2VWL - LZH C23 H22 Cl F N4 O4 S c1cc(c(cc1....
29 2P3T Ki = 0.005 nM 993 C23 H19 Cl3 N6 O3 S CNc1nccn1C....
30 3LIW Ki = 0.025 uM RUP C29 H37 N5 O2 c1ccc(cc1)....
31 3Q3K ic50 = 7.4 nM D90 C23 H20 Cl N5 O2 S C[N@@]1CCc....
32 2PHB ic50 = 0.32 nM 230 C24 H22 Cl F N4 O4 CO[C@@H]1C....
33 2Y5G Ki = 146 nM FJD C22 H28 Cl N4 O3 S C[N+](C)(C....
34 2XC5 Ki = 0.062 uM OYJ C24 H21 Cl F2 N4 O5 S CS(=O)(=O)....
35 2XBW Ki = 0.01 uM 455 C23 H21 Cl F N5 O5 S c1cc(ccc1N....
36 3CS7 Ki = 0.021 nM LG0 C28 H29 F3 N4 O2 COc1ccc(cc....
37 2EI6 ic50 = 753 nM D92 C23 H26 Cl N5 O2 S C[N@@]1CCc....
38 2XC0 Ki = 0.192 uM 8NC C25 H24 F2 N4 O6 S COc1ccc(cc....
39 2JKH Ki = 9 nM BI7 C22 H28 Cl N4 O3 S C[N](C)(C)....
40 3M36 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
41 3KQB Ki = 0.5 nM LGJ C26 H18 F4 N6 O4 S CS(=O)(=O)....
42 2VWO - LZG C22 H19 Cl F2 N4 O3 S c1cc(c(cc1....
43 1FJS Ki = 0.11 nM Z34 C25 H24 F2 N6 O5 [H]/N=C(c1....
44 2D1J - D01 C20 H17 Cl N4 O4 S2 c1cc2c(cc(....
45 2EI7 ic50 = 16 nM D93 C23 H26 Cl N5 O2 S C[N@@]1CCc....
46 2P16 Ki = 0.08 nM GG2 C25 H25 N5 O4 COc1ccc(cc....
47 2Y5H Ki = 1620 nM Y5H C22 H28 Cl N4 O3 S C[N+](C)(C....
48 1MQ5 Ki = 1 nM XLC C24 H23 Cl3 N4 O2 S CN1CCN(CC1....
49 2VWN - H25 C22 H20 Cl F N4 O4 S c1cc(c(cc1....
50 2XBX Ki = 0.015 uM RR8 C24 H22 Cl F N4 O5 S CS(=O)(=O)....
51 2VVU - H22 C22 H20 Cl F N4 O3 S c1cc(c(cc1....
52 2P94 Ki = 0.67 nM ME4 C27 H25 Cl N4 O3 c1cc(ccc1C....
53 2VVV - H21 C20 H14 Cl F N6 O3 S c1cc(c(cc1....
54 2G00 Ki = 0.18 nM 4QC C29 H26 F3 N5 O2 CN(C)Cc1cc....
55 1V3X ic50 = 24 nM D76 C23 H24 Cl N5 O4 S2 C[N@@]1CCc....
56 3CEN Ki = 5.5 nM FXA C23 H17 Cl N4 O4 S c1ccc(c(c1....
57 2BOH Ki = 3 nM IIA C25 H27 Cl N4 O2 S CC(C)N1CCC....
58 2J38 Ki = 47 nM GS5 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
59 1F0R Ki = 22 nM 815 C21 H19 N5 O3 S2 c1cc2c(cc(....
60 2Y7Z Ki = 2 nM C0Z C25 H26 Cl N3 O3 S CN(C)[C@H]....
61 1NFX Ki = 3 nM RDR C22 H21 Cl N4 O4 S2 c1cc(cc2c1....
62 2VH6 Ki = 0.2 nM GSV C23 H22 Cl F N2 O5 S3 CS(=O)(=O)....
63 2Y81 Ki = 2 nM 931 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
64 1NFY Ki = 1.3 nM RTR C20 H19 Cl N4 O3 S2 c1cc(ccc1C....
65 2J4I Ki = 1 nM GSJ C23 H31 Cl N4 O6 S2 CC(C)N(CCN....
66 2UWO Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
67 2J2U Ki = 90 nM GSQ C19 H23 Cl N4 O5 S C[C@@H](C(....
68 2Y7X Ki = 1 nM MZA C23 H21 Cl F N3 O3 S c1cc(cc2c1....
69 4Y79 Ki = 11 nM 4O6 C19 H24 Cl N3 O5 S C[C@@H](C(....
70 1LPG Ki = 82 nM IMA C34 H36 N5 O2 C[N+](C)(C....
71 2J94 Ki = 534 nM G15 C17 H21 Cl N6 O5 S2 C[C@@H](C(....
72 2CJI Ki = 6 nM GSK C21 H24 Cl N3 O5 S C[C@@H](C(....
73 1LPZ Ki = 25 nM CMB C25 H22 Cl2 N4 O Cc1cccc2c1....
74 2Y80 Ki = 9 nM 439 C25 H26 Cl N3 O3 S CN(C)[C@@H....
75 2UWL Ki = 4 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
76 2WYJ Ki = 1 nM 898 C20 H23 Cl F N3 O3 S2 C[C@@H](c1....
77 2UWP Ki = 154 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
78 4Y76 - 4O1 C25 H32 Cl N5 O5 S C[C@@H](C(....
79 2J34 Ki = 15 nM GS6 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
80 1F0S Ki = 18 nM PR2 C19 H17 N5 O3 S2 c1cc2c(cc(....
81 1NFW Ki = 1.1 nM RRR C18 H17 Cl N4 O3 S2 c1cc(sc1C=....
82 2J95 Ki = 4 nM GSX C19 H22 Cl N3 O5 S3 C[C@@H](C(....
83 5TQG Ki = 0.24 nM 7KS C34 H34 F3 N5 O5 S C[C@@H]1CC....
84 4X8V Ki = 130 nM 3Z9 C34 H40 N4 O8 S CC(C)S(=O)....
85 4X8T Ki = 8.9 mM 3Z8 C9 H8 Cl N O c1cc2c(cc1....
86 5TQE Ki = 190 nM 7KQ C31 H31 N5 O5 S CN1Cc2cc(c....
87 4JZE ic50 = 0.007 uM 1NK C30 H31 N5 O6 CC(C)(C)[C....
88 1W7X Ki = 0.004 uM 413 C31 H30 N4 O5 COc1cc(ccc....
89 4X8U Ki = 3.5 mM 3ZB C9 H6 Cl N O2 c1cc2c(cc1....
90 4JYU Ki = 10 nM 1OK C28 H30 N4 O5 S CCOc1cc(cc....
91 4ISI Ki = 7.3 nM 1GG C24 H31 Cl N6 O2 [H]/N=C(/c....
92 4JZD ic50 = 0.005 uM 1NJ C28 H31 N5 O6 [H]/N=C(c1....
93 5I46 - 67O C30 H30 F N5 O4 Cc1cc2ccc1....
94 4X8S Ki = 13 mM 3Z7 C7 H7 Br O2 COc1cc(ccc....
95 5L2Z Ki = 0.06 nM 70C C37 H40 F N5 O5 Cc1cc2ccc1....
96 5U6J Ki = 23 nM 82J C31 H36 N4 O6 S CCc1cc2ccc....
97 4ZXY Ki = 920 nM 4T1 C28 H27 N5 O2 c1cc2cc(c1....
98 5L2Y Ki = 0.14 nM 70D C35 H36 F N5 O5 Cc1cc2ccc1....
99 4JYV Ki = 17 nM 1OJ C28 H30 N4 O7 S2 CCOc1cc(cc....
100 4YT7 Ki = 1.7 nM 4K1 C29 H31 F N6 O3 [H]/N=C(c1....
101 4NA9 Ki = 41 nM 1T7 C29 H26 N4 O2 [H]/N=C(c1....
102 4JZF ic50 = 0.175 uM 1NL C28 H30 N4 O7 CC(C)(C)[C....
103 5TQF Ki < 5 nM 7KR C31 H31 N5 O4 S CN1Cc2cc(c....
104 2BZ6 Ki = 0.081 uM 346 C21 H24 F N3 O5 [H]/N=C(c1....
105 4ISH Ki = 1.9 nM 1GE C31 H27 N3 O4 [H]/N=C(c1....
106 4YT6 Ki = 11 nM 4JY C28 H30 F N5 O2 [H]/N=C(c1....
107 5L30 - 70A C34 H35 N9 O3 Cc1cc2ccc1....
108 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
109 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
110 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
111 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
112 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
113 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
114 3K9X ic50 = 4 nM MBM C28 H32 N6 O4 Cc1cc2cc(c....
115 1G2L Ki = 57 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
116 3SW2 ic50 = 13 nM FI1 C28 H29 Cl N4 O5 S c1cc(cc2c1....
117 1XKB Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
118 1XKA Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
119 4BTU ic50 = 0.5 nM 6XS C24 H28 Cl2 F N5 O5 S2 CN1CCN(CC1....
120 4BTI ic50 = 0.2 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
121 3HPT ic50 = 12 nM YET C23 H28 N6 O3 Cc1cc2cc(c....
122 3ENS ic50 = 8.9 nM ENS C25 H29 Cl N6 O4 COC(=O)C(=....
123 1WU1 ic50 = 18 nM D91 C26 H27 Cl N6 O3 S CC(C)C[C@@....
124 4A7I Ki = 0.002 uM A7I C15 H24 Cl N3 O3 S2 CC(C)N1CCC....
125 1YGC Ki = 0.35 nM 905 C25 H28 F N5 O6 S [H]/N=C(/c....
126 1KLI - BEN C7 H8 N2 [H]/N=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5NY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5NY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EGM; Ligand: 5NY; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 5egm.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6H3O FAD 3.40426
2 3MMG GLU THR VAL ARG PHE GLN SER ASP 3.40426
3 1RDL MMA 3.53982
4 3O5X JZG 4.83871
5 5BSR COA 4.83871
6 5BSR AMP 4.83871
7 4YLU R30 6.45161
8 5JWI ARG GLU 7.65957
9 3NOJ PYR 8.06452
10 1COY FAD 8.06452
11 1COY AND 8.06452
12 4GR5 APC 9.3617
13 5HSA FAS 9.67742
14 2FN1 PYR 10.6383
15 4Z7X 3CX 11.2903
16 4Z24 FAD 11.2903
17 2OUA AES 11.7021
18 3A23 GAL 14.5161
19 3QDV NDG 15.3846
20 5JXF ARG ASP 16.129
21 1HPG BOC ALA ALA PRO GLU 20.3209
22 2XYA 7L4 22.5806
23 4SGA ACE PRO ALA PRO PHE 29.2818
24 5ZFI 9C9 47.7679
25 3N7O N7O 48.2301
26 5FAH 5VT 48.6607
27 1OSS BEN 48.8789
28 5A8Y VBM 49.5413
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