Receptor
PDB id Resolution Class Description Source Keywords
5JLG 1.79 Å EC: 3.1.27.5 THE X-RAY STRUCTURE OF THE ADDUCT FORMED IN THE REACTION BET BOVINE PANCREATIC RIBONUCLEASE AND COMPOUND I, A PIANO-STOOO RGANOMETALLIC RU(II) ARENE COMPOUND CONTAINING AN O,S-CHELLI GAND BOS TAURUS RUTHENATED PROTEIN PROTEIN-RU COMPOUND ADDUCTS HYDROLASE STOOL ORGANOMETALLIC RU(II) ARENE COMPOUNDS
Ref.: UNUSUAL MODE OF PROTEIN BINDING BY A CYTOTOXIC PI-A RUTHENIUM(II) PIANO-STOOL COMPOUND CONTAINING AN O,S-CHELATING LIGAND. DALTON TRANS V. 45 12283 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6L6 A:202;
B:202;
 Valid;
Valid;
 none;
none;
 submit data
226.315 C10 H10 O2 S2 CSC(=...
DMS B:204;
A:203;
B:203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
RU B:201;
A:201;
 Invalid;
Valid;
 none;
none;
 submit data
101.07 Ru [Ru+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U1B 2 Å EC: 3.1.27.5 STRUCTURE OF BOVINE PANCREATIC RIBONUCLEASE A IN COMPLEX WIT PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'-PHOSPHA BOS TAURUS HYDROLASE RIBONUCLEASE ENDONUCLEASE NUCLEOTIDE INHIBITOR
Ref.: CONSERVATION OF MUS-MS ENZYME MOTIONS IN THE APO- A SUBSTRATE-MIMICKED STATE. J.AM.CHEM.SOC. V. 127 9167 2005
Members (71)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1Z6D Ki = 4.6 mM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1O0H Ki = 1.2 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
4 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
5 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
6 6PVW Ki = 0.48 uM OZV C10 H16 N5 O18 P5 c1nc(c2c(n....
7 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
8 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
10 2W5I Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
12 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
13 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
14 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
16 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
17 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
18 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
20 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
21 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
22 6PVV Ki = 1.4 uM 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
23 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
25 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
26 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
27 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
28 1RCN - DA DT DA DA n/a n/a
29 6PVX Ki = 0.068 uM U5F C9 H17 N2 O21 P5 C1=CN(C(=O....
30 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
31 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
33 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
34 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
35 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
36 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
38 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
39 3EV5 - TMO C3 H9 N O C[N+](C)(C....
40 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
41 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
42 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
43 6XHC - V2G C12 H17 N6 O8 P c1nc(c2c(n....
44 1W4O Ki = 3 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
45 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
46 2XOG Ki = 0.37 mM SFB C20 H28 N8 O11 S c1nc(c2c(n....
47 6YO1 - UVC C9 H12 N2 O9 V C1=CN(C(=O....
48 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
49 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
50 3EV3 - TBU C4 H10 O CC(C)(C)O
51 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
52 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
53 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
54 6QE9 - J9H C17 H18 N3 Pt Cc1ccc2ccc....
55 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
56 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
57 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
58 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 2XOI Ki = 0.00046 M SFB C20 H28 N8 O11 S c1nc(c2c(n....
60 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
61 5OGH - C3P C9 H14 N3 O8 P C1=CN(C(=O....
62 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
63 1F0V - DC DG n/a n/a
64 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
66 1Z6S Ki = 46 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
67 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
68 6F60 - DVW C27 H31 N7 O5 Pt CC1=CC=C2C....
69 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
71 5JLG - RU Ru [Ru+3]
70% Homology Family (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z6D Ki = 4.6 mM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1O0H Ki = 1.2 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
4 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
5 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
6 6PVW Ki = 0.48 uM OZV C10 H16 N5 O18 P5 c1nc(c2c(n....
7 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
8 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
10 2W5I Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
12 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
13 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
14 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
16 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
17 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
18 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
20 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
21 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
22 6PVV Ki = 1.4 uM 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
23 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
25 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
26 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
27 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
28 1RCN - DA DT DA DA n/a n/a
29 6PVX Ki = 0.068 uM U5F C9 H17 N2 O21 P5 C1=CN(C(=O....
30 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
31 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
33 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
34 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
35 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
36 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
38 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
39 3EV5 - TMO C3 H9 N O C[N+](C)(C....
40 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
41 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
42 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
43 6XHC - V2G C12 H17 N6 O8 P c1nc(c2c(n....
44 1W4O Ki = 3 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
45 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
46 2XOG Ki = 0.37 mM SFB C20 H28 N8 O11 S c1nc(c2c(n....
47 6YO1 - UVC C9 H12 N2 O9 V C1=CN(C(=O....
48 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
49 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
50 3EV3 - TBU C4 H10 O CC(C)(C)O
51 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
52 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
53 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
54 6QE9 - J9H C17 H18 N3 Pt Cc1ccc2ccc....
55 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
56 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
57 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
58 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 2XOI Ki = 0.00046 M SFB C20 H28 N8 O11 S c1nc(c2c(n....
60 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
61 5OGH - C3P C9 H14 N3 O8 P C1=CN(C(=O....
62 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
63 1F0V - DC DG n/a n/a
64 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
66 1Z6S Ki = 46 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
67 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
68 6F60 - DVW C27 H31 N7 O5 Pt CC1=CC=C2C....
69 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
71 5JLG - RU Ru [Ru+3]
72 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
73 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
74 3DJO Ki = 40.8 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
75 1N3Z - U3P C9 H13 N2 O9 P C1=CN(C(=O....
76 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
77 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
78 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
79 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
80 3DJX Ki = 1557.9 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
81 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
50% Homology Family (83)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z6D Ki = 4.6 mM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 1O0H Ki = 1.2 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1JVU - C2P C9 H14 N3 O8 P C1=CN(C(=O....
4 3D7B Ki = 203 uM U4S C13 H19 N3 O5 C1CCN(C1)C....
5 3FL1 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
6 6PVW Ki = 0.48 uM OZV C10 H16 N5 O18 P5 c1nc(c2c(n....
7 3D6Q Ki = 172 uM U3S C14 H21 N3 O5 C1CCN(CC1)....
8 3JW1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EV6 - RSF C6 H10 O3 C1CO[C@H]2....
10 2W5I Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3D8Y Ki = 396 uM T3S C15 H23 N3 O4 CC1=CN(C(=....
12 3D6O Ki = 77 uM U1S C17 H25 N3 O7 CCOC(=O)C1....
13 3LXO Kd = 15 uM T3P C10 H15 N2 O8 P CC1=CN(C(=....
14 1O0O Ki = 8 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1RPF - C3P C9 H14 N3 O8 P C1=CN(C(=O....
16 3D6P Ki = 179 uM U2S C13 H19 N3 O6 C1COCCN1C[....
17 4G8V Ki = 1.6 uM 0EY C12 H15 N5 O6 c1c(nnn1[C....
18 1RNC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 4WYZ Kd = 50 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
20 1ROB - C2P C9 H14 N3 O8 P C1=CN(C(=O....
21 1W4Q Ki = 5.5 uM UMF C9 H12 F N2 O8 P C1=CN(C(=O....
22 6PVV Ki = 1.4 uM 5FA C10 H18 N5 O19 P5 c1nc(c2c(n....
23 1O0F Ki = 5 uM A3P C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3EV4 - ETF C2 H3 F3 O C(C(F)(F)F....
25 1RCA - CGP C19 H25 N8 O10 P c1nc2c(n1[....
26 1RND - DGP C10 H14 N5 O7 P c1nc2c(n1[....
27 4RSK Kd = 47.4 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
28 1RCN - DA DT DA DA n/a n/a
29 6PVX Ki = 0.068 uM U5F C9 H17 N2 O21 P5 C1=CN(C(=O....
30 1RNM - C5P C9 H14 N3 O8 P C1=CN(C(=O....
31 2W5K Ki = 12 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
32 2G8R Ki = 103 uM N3E C15 H21 N3 O7 C1CN(CCC1C....
33 1U1B Kd = 16 nM PAX C20 H27 N7 O20 P4 CC1=CN(C(=....
34 1QHC Ki = 27 nM PUA C19 H27 N7 O20 P4 c1nc(c2c(n....
35 3FL0 - CGP C19 H25 N8 O10 P c1nc2c(n1[....
36 4WYP Kd = 440 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
37 1O0M Ki = 7.1 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
38 2QCA - DGP C10 H14 N5 O7 P c1nc2c(n1[....
39 3EV5 - TMO C3 H9 N O C[N+](C)(C....
40 4S18 - 1PT C6 H14 N2 Pt C1CC[C@@H]....
41 1EOS - U2G C19 H24 N7 O13 P c1nc2c(n1[....
42 4RTE - CPT Cl2 H6 N2 Pt [NH3][Pt](....
43 6XHC - V2G C12 H17 N6 O8 P c1nc(c2c(n....
44 1W4O Ki = 3 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
45 1RNN - C5P C9 H14 N3 O8 P C1=CN(C(=O....
46 2XOG Ki = 0.37 mM SFB C20 H28 N8 O11 S c1nc(c2c(n....
47 6YO1 - UVC C9 H12 N2 O9 V C1=CN(C(=O....
48 1W4P Ki = 18 uM UM3 C9 H13 N2 O8 P C1[C@@H]([....
49 1AFL Ki = 520 nM ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
50 3EV3 - TBU C4 H10 O CC(C)(C)O
51 3RID - CGP C19 H25 N8 O10 P c1nc2c(n1[....
52 1RPG - CPA C19 H25 N8 O9 P c1nc(c2c(n....
53 1WBU - WBU C4 H5 N3 O2 C1=C(C(=O)....
54 6QE9 - J9H C17 H18 N3 Pt Cc1ccc2ccc....
55 4G8Y Ki = 25.8 uM 0FT C13 H17 N5 O6 CC1=CN(C(=....
56 1JN4 Ki = 11.3 uM 139 C19 H25 N7 O14 P2 c1nc(c2c(n....
57 1O0N Ki = 82 uM U3P C9 H13 N2 O9 P C1=CN(C(=O....
58 1AFK Ki = 240 nM PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 2XOI Ki = 0.00046 M SFB C20 H28 N8 O11 S c1nc(c2c(n....
60 1EOW - U2G C19 H24 N7 O13 P c1nc2c(n1[....
61 5OGH - C3P C9 H14 N3 O8 P C1=CN(C(=O....
62 5NA9 - QPT C6 H12 N2 O4 Pt C1CC2(C1)C....
63 1F0V - DC DG n/a n/a
64 2W5L Ki = 63 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1RUV - UVC C9 H12 N2 O9 V C1=CN(C(=O....
66 1Z6S Ki = 46 uM AMP C10 H14 N5 O7 P c1nc(c2c(n....
67 4G90 Ki = 30.8 uM 0G0 C12 H14 F N5 O6 c1c(nnn1[C....
68 6F60 - DVW C27 H31 N7 O5 Pt CC1=CC=C2C....
69 2W5G Ki = 0.86 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70 3D8Z Ki = 423 uM TXS C14 H21 N3 O4 CC1=CN(C(=....
71 5JLG - RU Ru [Ru+3]
72 11BA - UPA C19 H24 N7 O12 P c1nc(c2c(n....
73 1TQ9 - CPA C19 H25 N8 O9 P c1nc(c2c(n....
74 3DJO Ki = 40.8 uM U2P C9 H13 N2 O9 P C1=CN(C(=O....
75 1N3Z - U3P C9 H13 N2 O9 P C1=CN(C(=O....
76 3DJV Ki = 27.9 uM C3P C9 H14 N3 O8 P C1=CN(C(=O....
77 1R5C - CPA C19 H25 N8 O9 P c1nc(c2c(n....
78 3DJQ Ki = 1046.4 uM UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
79 3DJP Ki = 63.2 uM UA3 C9 H13 N2 O9 P C1=CN(C(=O....
80 3DJX Ki = 1557.9 uM C5P C9 H14 N3 O8 P C1=CN(C(=O....
81 11BG - U2G C19 H24 N7 O13 P c1nc2c(n1[....
82 5ARK - UMP C9 H13 N2 O8 P C1[C@@H]([....
83 2RNF - UM3 C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6L6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6L6 1 1
Ligand no: 2; Ligand: RU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6L6; Similar ligands found: 496
No: Ligand Similarity coefficient
1 3XH 0.9351
2 D8Q 0.9296
3 XI7 0.9273
4 BQ2 0.9266
5 YZM 0.9216
6 N1E 0.9172
7 NK5 0.9163
8 ARP 0.9154
9 8CC 0.9144
10 CK1 0.9137
11 JOV 0.9133
12 6HO 0.9129
13 MD6 0.9122
14 BIO 0.9116
15 M4N 0.9112
16 ZEA 0.9111
17 E35 0.9111
18 795 0.9099
19 M5E 0.9095
20 E9S 0.9084
21 1L5 0.9082
22 N9J 0.9081
23 D2G 0.9076
24 7MW 0.9066
25 ALE 0.9065
26 G30 0.9063
27 IQQ 0.9063
28 Q4G 0.9062
29 5TZ 0.9061
30 L5D 0.9058
31 N2M 0.9056
32 FF2 0.9055
33 H4B 0.9052
34 GOE 0.9051
35 DBS 0.9046
36 KYN 0.9042
37 S7D 0.9038
38 EQA 0.9036
39 PBA 0.9032
40 DHC 0.9031
41 XCG 0.9029
42 27K 0.9028
43 ONZ 0.9027
44 D3G 0.9020
45 0NX 0.9020
46 J6W 0.9020
47 ZEC 0.9017
48 3N1 0.9013
49 S7S 0.9011
50 EGR 0.9010
51 G14 0.9009
52 6Q3 0.9005
53 3VX 0.9002
54 KLS 0.9001
55 SLS 0.9000
56 ZZA 0.9000
57 PUE 0.8998
58 S0D 0.8998
59 3VQ 0.8996
60 M78 0.8995
61 HBI 0.8995
62 L22 0.8994
63 QIV 0.8994
64 4I8 0.8994
65 KF5 0.8990
66 OLU 0.8985
67 TRP 0.8980
68 3IL 0.8976
69 EVF 0.8975
70 H2B 0.8975
71 LSQ 0.8975
72 K97 0.8974
73 B41 0.8968
74 61M 0.8965
75 1HR 0.8965
76 14W 0.8964
77 M83 0.8958
78 5ER 0.8956
79 CXH 0.8953
80 3N0 0.8949
81 3GZ 0.8946
82 BZQ 0.8945
83 CTE 0.8944
84 XDE 0.8944
85 GO2 0.8941
86 KMY 0.8941
87 Z70 0.8938
88 XRS 0.8936
89 8XL 0.8936
90 A98 0.8931
91 36M 0.8929
92 XQI 0.8927
93 4AB 0.8926
94 P80 0.8925
95 4V2 0.8924
96 SKF 0.8924
97 BSA 0.8922
98 TCA 0.8922
99 DAH 0.8922
100 1A7 0.8921
101 LVD 0.8920
102 L15 0.8919
103 6ZX 0.8918
104 GZ2 0.8917
105 AC2 0.8917
106 GNW 0.8915
107 RCV 0.8914
108 IWT 0.8912
109 ESX 0.8912
110 PPY 0.8911
111 0LO 0.8911
112 N91 0.8910
113 YF3 0.8910
114 ODK 0.8910
115 6MW 0.8910
116 CIY 0.8910
117 SRO 0.8909
118 1F1 0.8908
119 8U3 0.8906
120 92O 0.8902
121 28A 0.8901
122 3H2 0.8899
123 LZ5 0.8898
124 A29 0.8895
125 E1T 0.8893
126 PBN 0.8889
127 TMG 0.8889
128 428 0.8889
129 II4 0.8887
130 CK2 0.8886
131 8YH 0.8885
132 FER 0.8885
133 N7I 0.8883
134 RJY 0.8883
135 3ZB 0.8883
136 A9B 0.8881
137 K3D 0.8879
138 9ZE 0.8879
139 H4E 0.8878
140 7O4 0.8878
141 6N4 0.8873
142 A5P 0.8872
143 BVS 0.8871
144 1ZC 0.8870
145 1VK 0.8869
146 4CN 0.8868
147 GZV 0.8867
148 47V 0.8864
149 MAJ 0.8863
150 ZSP 0.8863
151 ESP 0.8862
152 2KU 0.8860
153 Q9Z 0.8859
154 HJH 0.8859
155 TID 0.8858
156 DTR 0.8857
157 0FR 0.8855
158 4FE 0.8855
159 P1J 0.8854
160 XDK 0.8851
161 JWS 0.8850
162 3VW 0.8850
163 E7S 0.8850
164 EYV 0.8849
165 92G 0.8849
166 SYE 0.8849
167 MMS 0.8848
168 0XR 0.8847
169 S0A 0.8845
170 JMG 0.8843
171 QME 0.8841
172 YE6 0.8841
173 SG2 0.8840
174 2K8 0.8840
175 5VU 0.8838
176 AMR 0.8838
177 J38 0.8837
178 BP7 0.8835
179 HA5 0.8831
180 6SD 0.8829
181 AOT 0.8829
182 269 0.8828
183 4ZD 0.8826
184 J1K 0.8823
185 GXG 0.8819
186 ICB 0.8818
187 4BX 0.8817
188 GO8 0.8816
189 0ON 0.8816
190 2FX 0.8810
191 I2E 0.8810
192 9JT 0.8808
193 IOS 0.8808
194 PTU 0.8807
195 EMF 0.8807
196 LFQ 0.8805
197 KTW 0.8804
198 XIZ 0.8804
199 GB5 0.8803
200 JVD 0.8803
201 C9M 0.8802
202 ZON 0.8802
203 R9G 0.8802
204 QUS 0.8799
205 3R4 0.8799
206 Y3L 0.8799
207 5TY 0.8798
208 6FB 0.8796
209 TB8 0.8796
210 263 0.8794
211 HL4 0.8794
212 68A 0.8793
213 PPN 0.8793
214 N4E 0.8792
215 4AU 0.8791
216 4BL 0.8790
217 2PV 0.8790
218 R9Y 0.8790
219 HC4 0.8789
220 SB7 0.8789
221 FCD 0.8789
222 FYR 0.8788
223 HHS 0.8788
224 X48 0.8788
225 D1G 0.8788
226 549 0.8788
227 F02 0.8787
228 A7H 0.8787
229 6KT 0.8786
230 HNM 0.8785
231 FY8 0.8781
232 GVY 0.8780
233 EUE 0.8778
234 EV2 0.8778
235 OA1 0.8777
236 C0W 0.8775
237 4BY 0.8775
238 7PJ 0.8775
239 B3U 0.8775
240 HNT 0.8774
241 JCZ 0.8772
242 NEU 0.8772
243 0FK 0.8771
244 FQX 0.8771
245 4OG 0.8766
246 PLP 0.8766
247 DTE 0.8765
248 D9Z 0.8765
249 7MX 0.8764
250 0HN 0.8764
251 KW8 0.8764
252 HFA 0.8763
253 HSX 0.8762
254 UNJ 0.8760
255 NAL 0.8759
256 0JD 0.8758
257 TSR 0.8757
258 5WN 0.8756
259 3IP 0.8755
260 6ZW 0.8755
261 1PS 0.8754
262 EGV 0.8753
263 ARG 0.8753
264 ZRK 0.8753
265 6FG 0.8752
266 2D2 0.8751
267 BZJ 0.8749
268 5GT 0.8749
269 ZHA 0.8748
270 68B 0.8747
271 7VP 0.8745
272 WA2 0.8744
273 4Z9 0.8744
274 9BF 0.8743
275 IOP 0.8742
276 GJK 0.8741
277 TJM 0.8741
278 SQV 0.8739
279 NFA 0.8739
280 1N5 0.8738
281 GGB 0.8738
282 L03 0.8736
283 6HP 0.8736
284 FZM 0.8735
285 069 0.8735
286 TOH 0.8735
287 BZ2 0.8735
288 E3X 0.8734
289 12T 0.8734
290 JAH 0.8733
291 7AP 0.8733
292 492 0.8733
293 3C5 0.8731
294 2PK 0.8730
295 J9T 0.8728
296 TIA 0.8727
297 LEL 0.8727
298 C9E 0.8726
299 MKN 0.8724
300 FC2 0.8722
301 15N 0.8722
302 363 0.8722
303 PO6 0.8721
304 HL6 0.8719
305 1XS 0.8718
306 8NB 0.8718
307 EYJ 0.8717
308 GJP 0.8717
309 833 0.8716
310 ESI 0.8716
311 8NX 0.8715
312 MMJ 0.8715
313 JP2 0.8714
314 0OY 0.8714
315 ZIP 0.8713
316 55D 0.8712
317 7G2 0.8711
318 45L 0.8711
319 4LW 0.8711
320 APS 0.8710
321 AOY 0.8708
322 ATX 0.8707
323 1KN 0.8706
324 PH2 0.8705
325 NFZ 0.8705
326 6FZ 0.8705
327 YZ9 0.8704
328 3D3 0.8704
329 NPX 0.8703
330 RA7 0.8703
331 848 0.8702
332 7MU 0.8701
333 ENO 0.8701
334 5B2 0.8699
335 F4E 0.8698
336 JDN 0.8698
337 JB8 0.8698
338 JAW 0.8697
339 3VS 0.8697
340 AX3 0.8696
341 OJD 0.8696
342 5E5 0.8696
343 A6Z 0.8696
344 JBZ 0.8695
345 ZYV 0.8695
346 HX4 0.8695
347 3D8 0.8694
348 P93 0.8693
349 HRM 0.8693
350 AH9 0.8693
351 JXK 0.8692
352 8ZE 0.8689
353 5LI 0.8686
354 52F 0.8685
355 9FE 0.8685
356 LR2 0.8683
357 P7Y 0.8682
358 J0Z 0.8680
359 V1T 0.8678
360 EYY 0.8678
361 GAE 0.8677
362 HAR 0.8676
363 11X 0.8676
364 KWB 0.8674
365 QH3 0.8673
366 HPP 0.8673
367 HCI 0.8673
368 RYV 0.8671
369 2UD 0.8671
370 X0U 0.8670
371 0UL 0.8670
372 LUM 0.8670
373 MES 0.8669
374 RSV 0.8669
375 C0H 0.8669
376 7EH 0.8668
377 6C8 0.8668
378 HBO 0.8666
379 27B 0.8666
380 API 0.8665
381 LL1 0.8664
382 N2I 0.8664
383 M6H 0.8664
384 VM1 0.8662
385 AZM 0.8662
386 9R5 0.8662
387 S7G 0.8662
388 KPV 0.8661
389 2GQ 0.8660
390 5PV 0.8660
391 5GV 0.8660
392 0HO 0.8659
393 15E 0.8657
394 PIQ 0.8657
395 HQJ 0.8656
396 TZP 0.8655
397 CC5 0.8655
398 7VY 0.8652
399 3SU 0.8651
400 3IB 0.8650
401 A51 0.8650
402 VC3 0.8649
403 0SY 0.8645
404 A7N 0.8645
405 RNO 0.8644
406 M74 0.8642
407 EAE 0.8642
408 GLY GLY GLY 0.8642
409 L21 0.8641
410 78Y 0.8640
411 1Q2 0.8638
412 PLR 0.8635
413 S8G 0.8635
414 6NI 0.8632
415 LQ2 0.8631
416 HIS 0.8629
417 STV 0.8627
418 FK8 0.8626
419 6NT 0.8625
420 CBE 0.8625
421 P4T 0.8621
422 XOG 0.8620
423 0K7 0.8620
424 3QV 0.8620
425 ET0 0.8620
426 H70 0.8618
427 3A9 0.8617
428 JF2 0.8617
429 YOF 0.8616
430 JY2 0.8616
431 K80 0.8615
432 TSS 0.8612
433 H35 0.8611
434 P81 0.8610
435 DPN 0.8609
436 STX 0.8608
437 C53 0.8607
438 96Z 0.8607
439 BPY 0.8606
440 MP5 0.8606
441 IPO 0.8605
442 R20 0.8605
443 EQW 0.8605
444 SZ7 0.8604
445 0OK 0.8604
446 OOG 0.8604
447 BHS 0.8603
448 RKV 0.8603
449 9NB 0.8603
450 4YZ 0.8601
451 GXD 0.8601
452 5NI 0.8599
453 2ZM 0.8598
454 AJG 0.8597
455 3KJ 0.8596
456 SB9 0.8591
457 Q04 0.8587
458 S0W 0.8580
459 AHN 0.8580
460 F06 0.8580
461 2LW 0.8578
462 PRL 0.8578
463 5DS 0.8577
464 EZL 0.8576
465 DZA 0.8576
466 9VZ 0.8572
467 3NY 0.8571
468 2HC 0.8571
469 ERZ 0.8570
470 49P 0.8570
471 OQC 0.8569
472 HHR 0.8567
473 L5V 0.8567
474 BNL 0.8561
475 XIF XYP 0.8561
476 2BG 0.8560
477 BGU 0.8559
478 M3B 0.8559
479 4JK 0.8558
480 WT2 0.8558
481 CH9 0.8554
482 LJ3 0.8551
483 A6W 0.8550
484 3EB 0.8549
485 HIC 0.8549
486 3AE 0.8548
487 6P3 0.8547
488 344 0.8546
489 MPV 0.8543
490 PJW 0.8542
491 S2P 0.8540
492 HPT 0.8540
493 92P 0.8536
494 PMP 0.8532
495 4YO 0.8516
496 I3E 0.8512
Ligand no: 2; Ligand: RU; Similar ligands found: 7
No: Ligand Similarity coefficient
1 AM 1.0000
2 ZCM 1.0000
3 LA 1.0000
4 4PU 1.0000
5 CD 1.0000
6 F 1.0000
7 YB 1.0000
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U1B; Ligand: PAX; 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: 1u1b.bio2) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1U1B; Ligand: PAX; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1u1b.bio1) has 79 residues
No: Leader PDB Ligand Sequence Similarity
1 2GMK AMP 40.3846
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