Receptor
PDB id Resolution Class Description Source Keywords
1C4V 2.1 Å EC: 3.4.21.5 SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHE MOIETIES. HOMO SAPIENS COMPLEX (SERINE PROTEASE-INHIBITOR) HYDROLASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIE P1. ACTA CRYSTALLOGR.,SECT.D V. 56 294 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IH2 2:370;
Valid;
none;
Ki = 0.016 nM
528.645 C30 H36 N6 O3 [H]/N...
NA 2:504;
Invalid;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C4V 2.1 Å EC: 3.4.21.5 SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHE MOIETIES. HOMO SAPIENS COMPLEX (SERINE PROTEASE-INHIBITOR) HYDROLASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIE P1. ACTA CRYSTALLOGR.,SECT.D V. 56 294 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]/N=C(C1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]/N=C(C1....
2 1C4U Ki = 0.043 nM IH1 C23 H29 Br N6 O5 S c1cc(ccc1S....
50% Homology Family (101)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4BAQ Ki = 0.98 nM M4Z C24 H36 N6 O3 [H]/N=C(/c....
2 2C8Z ic50 > 1 mM C2A C7 H8 Cl N c1cc(cc(c1....
3 1C1W - BAH C17 H18 N8 O2 c1cc2c(cc1....
4 4BAH Ki = 2.01 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
5 2C90 ic50 = 330 uM C1M C7 H5 Cl N4 c1cc(ccc1n....
6 3SHC Ki = 1.9 uM B01 C20 H23 Cl N4 O2 c1ccc(cc1)....
7 3SI3 Ki = 69.3 uM B03 C20 H24 N4 O2 c1ccc(cc1)....
8 4BAM Ki = 1.14 nM MM9 C24 H36 N6 O3 [H]/N=C(/c....
9 4YES Ki = 9.6 nM 45S C19 H23 Cl N4 O2 Cc1ccc([nH....
10 3DUX Ki = 100 nM 64U C21 H30 Cl N3 O2 c1cc(cc(c1....
11 1K22 Ki = 4 nM MEL C22 H31 N5 O4 c1cc(ccc1C....
12 2ZHQ Ki = 0.75 uM 27U C22 H26 N4 O2 [H]/N=C(/c....
13 3HAT - MBN ABN RNG GLY VAL ARG n/a n/a
14 2ZGX Ki = 180 nM 29U C17 H25 N5 O2 [H]/N=C(/c....
15 2ZC9 Ki = 180 nM 22U C21 H24 Cl N3 O2 c1ccc(cc1)....
16 3UTU Ki = 0.012 nM 1TS C32 H34 Cl N7 O6 S [H]/N=C(/c....
17 1G32 Ki = 780 nM R11 C25 H25 N7 [H]/N=C(/c....
18 3F68 Ki = 8.7 uM 91U C23 H32 Cl N3 O3 CC(=O)N[C@....
19 2ZFP Ki = 6.8 uM 19U C16 H22 Cl N3 O2 CC[C@H](C(....
20 1A4W Ki = 1.2 uM QWE C29 H40 N7 O4 S2 CN(C)c1ccc....
21 2ZGB Ki = 0.54 uM 21U C18 H26 Cl N3 O2 CC(C)C[C@H....
22 3SI4 Ki = 132.2 uM B04 C21 H27 N4 O2 C[n+]1cccc....
23 2C8X ic50 = 220 nM C5M C27 H33 Cl N2 O4 S Cc1cc(c(c(....
24 1C5O Ki = 320 uM BAM C7 H9 N2 c1ccc(cc1)....
25 2C8Y - C3M C20 H22 N2 O3 S c1ccc(cc1)....
26 1D4P Ka = 2000000 M^-1 BPP C22 H25 N4 O c1ccc(cc1)....
27 3SHA Ki = 2.6 uM P97 C20 H23 Cl N4 O2 c1ccc(cc1)....
28 2ZNK Ki = 0.02 uM 31U C19 H29 N5 O2 [H]/N=C(/c....
29 3QX5 Ki = 63.5 uM 02P C21 H26 Cl N4 O2 C[n+]1ccc(....
30 4BAK Ki = 1.22 nM M67 C25 H38 N6 O3 [H]/N=C(/c....
31 3P17 Ki = 33.4 uM 99P C20 H24 N4 O2 c1ccc(cc1)....
32 1GHV Ki = 45 uM 120 C13 H12 N5 O c1cc2c(cc1....
33 1C1U - BAI C16 H14 N6 c1ccc2c(c1....
34 2ZI2 Ki = 5.7 uM 24U C17 H24 N4 O2 [H]/N=C(/c....
35 1QBV Ki = 4100 nM PPX C21 H27 N5 O2 c1ccc(cc1)....
36 3EGK Ki = 22 uM M18 C20 H27 Cl N2 O5 CC(C)(C)OC....
37 1D3P Ka = 24300000 M^-1 BT3 C32 H37 N3 O3 S c1cc(ccc1C....
38 1A2C Ki = 22 fM 34H LEU PRJ OAR n/a n/a
39 3QTV Ki = 22.5 uM 06P C21 H27 N4 O2 C[n+]1ccc(....
40 1AIX - T19 C32 H34 B N3 O6 B([C@H](C(....
41 2ZDA - 32U C22 H28 N5 O2 c1ccc(cc1)....
42 1K21 Ki = 4.2 nM IGN C21 H38 N6 O4 C1CCC(CC1)....
43 4BAN Ki = 2.43 nM M6S C23 H34 N6 O3 [H]/N=C(/c....
44 1G30 Ki = 140 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
45 1MU6 Ki = 4.2 nM CDA C20 H19 F3 N6 O2 CC1=CN=C(C....
46 1FPC Ki = 0.1 uM 0ZI C25 H39 N6 O3 S NULL
47 2ZF0 - 51U C22 H27 N3 O2 Cc1cccc(c1....
48 1W7G Ki ~ 13 uM MIU C20 H32 F3 N7 O3 S c1cc(cc(c1....
49 3DHK Ki = 47 nM 23U C27 H28 Cl N3 O2 c1ccc(cc1)....
50 2ZDV - 37U C21 H24 F N3 O2 c1ccc(cc1)....
51 2ZO3 Ki = 0.1 nM 33U C28 H31 N5 O2 [H]/N=C(/c....
52 1NRS - LEU ASP PRO ARG n/a n/a
53 3TU7 ic50 = 0.046 uM 0BM C22 H34 N6 O4 S [H]/N=C(N)....
54 1KTS Ki = 4.5 nM C24 C27 H29 N7 O3 CCOC(=O)CC....
55 1GHY Ki = 0.008 uM 121 C13 H12 N5 O c1cc(c(nc1....
56 1MU8 Ki = 1 nM CDB C21 H23 F3 N6 O2 Cc1ccnc(c1....
57 1MUE Ki = 2.3 nM CDD C20 H17 Cl F3 N5 O3 c1ccc(c(c1....
58 2C8W ic50 = 3.5 nM C7M C25 H30 Cl N6 O4 S COc1ccc(cc....
59 1O5G Ki = 11 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
60 1BCU Kd ~ 0.53 mM PRL C13 H11 N3 c1cc(cc2c1....
61 3QTO Ki = 74.8 uM 10P C21 H27 N4 O2 C[n+]1cccc....
62 1GHW Ki = 4 uM BMZ C14 H13 N4 O c1ccc(c(c1....
63 1C1V Ki = 0.023 uM BAB C17 H19 N8 c1cc2c(cc1....
64 1TOM Ki = 0.09 nM MIN C22 H34 N4 O2 CN[C@H](Cc....
65 1KTT ic50 = 1.5 uM C02 C22 H21 N5 O2 S Cn1c2ccc(c....
66 3SV2 Ki = 64 uM P05 C20 H24 N4 O2 c1ccc(cc1)....
67 1O2G Ki = 0.76 uM 696 C21 H17 N3 O c1ccc(cc1)....
68 2C93 ic50 = 12 uM C4M C20 H28 N2 O4 S Cc1cc(c(c(....
69 4LXB ic50 = 7 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
70 3QWC Ki = 55.4 uM 98P C21 H26 Cl N4 O2 C[n+]1ccc(....
71 1D3D Ka = 1240000000 M^-1 BZT C32 H35 Br N2 O2 S c1cc(ccc1c....
72 4UFG - D6J C29 H35 N5 O4 S CC[C@@H](C....
73 5AFZ Kd = 0.16 uM UET C26 H29 N5 O4 S c1ccc(cc1)....
74 4UE7 Kd = 107 uM MRZ C6 H13 N3 [H]/N=C(N)....
75 3BIU - 10U C20 H29 N5 O2 c1cc(ccc1C....
76 4UFF - 6V2 C27 H31 N5 O4 S [H]/N=C(c1....
77 5AHG - Y4L C8 H11 Cl N2 O2 S CN(C)S(=O)....
78 3BIV - 11U C21 H31 N5 O2 [H]/N=C(/c....
79 4AX9 Ki = 0.00027 uM N5N C26 H34 N6 O6 S [H]/N=C(/N....
80 4UEH Kd = 355 uM BEN C7 H8 N2 [H]/N=C(c1....
81 4UFD - S49 C29 H33 N5 O4 S [H]/N=C(/c....
82 2V3O - I26 C24 H33 F N4 O3 [H]/N=C(/c....
83 5AF9 Kd = 1003 uM SJR C13 H12 N2 O2 COc1ccc(cc....
84 4UD9 Kd = 475 uM FQI C5 H4 Cl N O S c1cc(sc1C(....
85 1T4U - 81A C20 H25 N3 O7 S2 [H]/N=C(N)....
86 2R2M Ki = 47.1 nM I50 C19 H21 Cl F3 N5 O2 [H]/N=C(/N....
87 5AFY - WCE C7 H6 Cl N O c1cc(cc(c1....
88 1T4V ic50 = 0.021 uM 14A C19 H27 Cl N4 O3 C=CCN(C1CC....
89 4UFE - 3ZD C27 H31 N5 O4 S [H]/N=C(c1....
90 4UDW Kd = 0.27 uM N6L C21 H23 Cl2 N3 O2 c1ccc(cc1)....
91 2CF8 Ki = 0.008 uM ESH C26 H31 Cl N4 O [H]/N=C(c1....
92 2CF9 Ki = 0.015 uM 348 C27 H34 N4 O2 [H]/N=C(c1....
93 1VZQ Ki = 36 nM SHY C24 H24 N4 O5 [H]/N=C(c1....
94 2HGT - DPN PRO ARG n/a n/a
95 3VXE - DPN PRO ARG n/a n/a
96 1C4V Ki = 0.016 nM IH2 C30 H36 N6 O3 [H]/N=C(C1....
97 2V3H - I25 C24 H34 N4 O3 [H]/N=C(/c....
98 2CN0 Ki = 22 nM F25 C24 H27 F3 N4 O c1cc(ccc1C....
99 1C4U Ki = 0.043 nM IH1 C23 H29 Br N6 O5 S c1cc(ccc1S....
100 1OYT Ki = 0.057 uM FSN C23 H24 F N4 O2 c1cc(ccc1C....
101 1TMT - DPN PRO ARG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IH2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IH2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C4V; Ligand: IH2; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 1c4v.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2POC UD1 0.0208 0.40039 2.7027
2 3NOJ PYR 0.007795 0.43295 5.46218
3 1HPG BOC ALA ALA PRO GLU 0.002108 0.43963 8.02139
4 4SGA ACE PRO ALA PRO PHE 0.0006363 0.42939 8.83978
5 2Z48 NGA 0.008341 0.41847 8.88031
6 2OUA AES 0.00001858 0.55725 9.57447
7 3DLG GWE 0.03394 0.40778 11.9691
8 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0004931 0.4631 16.6667
9 4RYD 2UE ARG TBG ARG 00S 0.007828 0.41091 38.8889
10 1GJC 130 0.000000005576 0.54771 45.0593
11 5A8Y VBM 0.0000106 0.52123 45.8716
12 1OSS BEN 0.0000000002911 0.80351 47.0852
13 1SQA UI1 0.000000003897 0.70529 47.3469
14 1RTF BEN 0.00000000001318 0.62996 48.0159
15 3N7O N7O 0.000001882 0.49437 48.6726
16 2AIQ BEN 0.000000007715 0.56847 48.9177
17 1FIW PBZ 0.0000000002172 0.65188 49.0347
18 1IAU ACE ILE GLU PRO ASJ 0.0000004598 0.59488 49.3392
19 1PQ7 ARG 0.000000007532 0.67496 49.5536
20 4NFE BEN 0.00000003716 0.52796 49.789
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