Receptor
PDB id Resolution Class Description Source Keywords
1XMN 1.85 Å EC: 3.4.21.5 CRYSTAL STRUCTURE OF THROMBIN BOUND TO HEPARIN HOMO SAPIENS BLOOD CLOTTING HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF THROMBIN BOUND TO HEPARIN J.BIOL.CHEM. V. 280 2745 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0G6 B:1;
D:1;
F:1;
H:1;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
453.986 C21 H34 Cl N6 O3 c1ccc...
GOL B:1001;
B:1008;
D:1002;
D:1004;
F:1003;
F:1006;
F:1007;
H:1005;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA B:3004;
D:3001;
F:3002;
H:3003;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SGN IDS SGN IDS SGN K:1;
Valid;
none;
submit data
1468.16 n/a S(=O)...
IDS SGN IDS SGN IDS SGN I:1;
Valid;
none;
submit data
n/a n/a
NAG NAG BMA MAN MAN N:1;
Part of Protein;
none;
submit data
910.826 n/a O=C(N...
NAG NDG L:1;
M:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG J:1;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ANM 2.4 Å EC: 3.4.21.5 TERNARY COMPLEX OF AN ORALLY ACTIVE THROMBIN INHIBITOR WITH THROMBIN AND A C-TERMINAL HIRUDIN DERIVED EXO-SIT INHIBITOR HOMO SAPIENS BLOOD CLOTTING
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 2: OPTIMIZA THE P2-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2648 2006
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1HXF - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
2 1C5N Ki = 20 uM ESI C9 H8 I N2 S c1cc2c(cc(....
3 2JH0 Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
4 1WBG ic50 = 1 mM L03 C9 H8 Cl N3 S CSc1[nH]c(....
5 1AFE - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
6 3DA9 Kd = 3.1 uM 44U C23 H29 N3 O2 CCCNC(=O)[....
7 2UUJ - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
8 1QHR - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
9 1QJ1 ic50 = 9 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
10 1AE8 - AZL C21 H33 N5 O4 CCOC(=O)N[....
11 1C5L - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
12 4BAO Ki = 4.29 nM MVF C22 H32 N6 O3 [H]/N=C(/c....
13 2JH5 Ki = 367 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
14 1HXE - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
15 1QJ6 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
16 1AWF Ki = 0.97 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
17 2GDE ic50 = 5.7 nM SN3 C26 H43 Cl N6 O10 S [H]/N=C(N)....
18 8KME Ki = 8 uM ACE 0BN CHG MLY LEU PRO NH2 n/a n/a
19 1NY2 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
20 2H9T - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
21 1QJ7 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
22 1UMA - IN2 C8 H18 N4 O3 CN(C)C(=O)....
23 2UUK - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
24 1AD8 Ki = 247 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
25 2UUF - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
26 1XMN - SGN IDS SGN IDS SGN n/a n/a
27 2JH6 Ki = 17 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
28 2ANM ic50 = 1.8 nM CDO C23 H32 N6 O4 [H]/N=C(/c....
29 1HAH - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
30 3BF6 ic50 = 40 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
31 1WAY ic50 = 400 uM L02 C14 H16 Cl N3 c1cc(ccc1c....
32 7KME Ki = 40 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
70% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1YPE Ki = 8 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
2 1YPM Ki = 1.9 uM RA4 C23 H35 N7 O5 [H]/N=C(N)....
3 1YPJ Ki = 95 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
4 1YPG Ki = 10 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
5 1H8D - PHW C45 H48 N3 O9 P CO/C=C/C[C....
6 1H8I - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
7 1YPL Ki = 10.6 uM RA8 C23 H38 N6 O4 S [H]/N=C(/N....
8 3U8T Ki = 16.5 uM DPN PRO DAR CYS NH2 n/a n/a
9 1EB1 Ki = 37 pM ZAL PRO MMO n/a n/a
10 1YPK - CCR C29 H39 N5 O7 S Cc1cc(c(c(....
11 1SB1 Ki = 128 nM 165 C28 H35 N5 O4 S2 c1ccc(cc1)....
12 4LOY - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
13 4HFP Kd = 42 nM 15U C23 H36 N6 O5 S [H]/N=C(N)....
14 1TWX - ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU n/a n/a
15 1VR1 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
16 3BV9 ic50 = 6.9 uM DAR OIC PRO DAL 4PH NH2 n/a n/a
17 3U8R Ki = 7.7 uM DPN PRO DAR ILE NH2 n/a n/a
18 3U8O Ki = 0.92 uM DPN PRO DAR DTH NH2 n/a n/a
19 1ETR - MIT C23 H37 N6 O5 S C[C@@H]1CC....
20 1ETS Ki = 6 nM MID C27 H31 N5 O4 S [H]/N=C(/c....
21 1HXF - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
22 1C5N Ki = 20 uM ESI C9 H8 I N2 S c1cc2c(cc(....
23 2JH0 Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
24 1WBG ic50 = 1 mM L03 C9 H8 Cl N3 S CSc1[nH]c(....
25 1AFE - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
26 3DA9 Kd = 3.1 uM 44U C23 H29 N3 O2 CCCNC(=O)[....
27 2UUJ - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
28 1QHR - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
29 1QJ1 ic50 = 9 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
30 1AE8 - AZL C21 H33 N5 O4 CCOC(=O)N[....
31 1C5L - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
32 4BAO Ki = 4.29 nM MVF C22 H32 N6 O3 [H]/N=C(/c....
33 2JH5 Ki = 367 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
34 1HXE - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
35 1QJ6 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
36 1AWF Ki = 0.97 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
37 2GDE ic50 = 5.7 nM SN3 C26 H43 Cl N6 O10 S [H]/N=C(N)....
38 8KME Ki = 8 uM ACE 0BN CHG MLY LEU PRO NH2 n/a n/a
39 1NY2 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
40 2H9T - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
41 1QJ7 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
42 1UMA - IN2 C8 H18 N4 O3 CN(C)C(=O)....
43 2UUK - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
44 1AD8 Ki = 247 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
45 2UUF - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
46 1XMN - SGN IDS SGN IDS SGN n/a n/a
47 2JH6 Ki = 17 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
48 2ANM ic50 = 1.8 nM CDO C23 H32 N6 O4 [H]/N=C(/c....
49 1HAH - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
50 3BF6 ic50 = 40 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
51 1WAY ic50 = 400 uM L02 C14 H16 Cl N3 c1cc(ccc1c....
52 7KME Ki = 40 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
53 3PMA - GU4 YYJ n/a n/a
54 3BEF - ASN ASP LYS TYR GLU PRO PHE TRP GLU n/a n/a
50% Homology Family (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1YPE Ki = 8 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
2 1YPM Ki = 1.9 uM RA4 C23 H35 N7 O5 [H]/N=C(N)....
3 1YPJ Ki = 95 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
4 1YPG Ki = 10 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
5 1H8D - PHW C45 H48 N3 O9 P CO/C=C/C[C....
6 1H8I - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
7 1YPL Ki = 10.6 uM RA8 C23 H38 N6 O4 S [H]/N=C(/N....
8 3U8T Ki = 16.5 uM DPN PRO DAR CYS NH2 n/a n/a
9 1EB1 Ki = 37 pM ZAL PRO MMO n/a n/a
10 1YPK - CCR C29 H39 N5 O7 S Cc1cc(c(c(....
11 1SB1 Ki = 128 nM 165 C28 H35 N5 O4 S2 c1ccc(cc1)....
12 4LOY - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
13 4HFP Kd = 42 nM 15U C23 H36 N6 O5 S [H]/N=C(N)....
14 1TWX - ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU n/a n/a
15 1VR1 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
16 3BV9 ic50 = 6.9 uM DAR OIC PRO DAL 4PH NH2 n/a n/a
17 3U8R Ki = 7.7 uM DPN PRO DAR ILE NH2 n/a n/a
18 3U8O Ki = 0.92 uM DPN PRO DAR DTH NH2 n/a n/a
19 1UVT Ki = 0.023 uM I48 C20 H22 N3 O3 S Cc1cc(cc(c....
20 1ETT Ki = 1.3 uM 4QQ n/a n/a
21 1ETR - MIT C23 H37 N6 O5 S C[C@@H]1CC....
22 1ETS Ki = 6 nM MID C27 H31 N5 O4 S [H]/N=C(/c....
23 1HXF - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
24 1C5N Ki = 20 uM ESI C9 H8 I N2 S c1cc2c(cc(....
25 2JH0 Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
26 1WBG ic50 = 1 mM L03 C9 H8 Cl N3 S CSc1[nH]c(....
27 1AFE - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
28 3DA9 Kd = 3.1 uM 44U C23 H29 N3 O2 CCCNC(=O)[....
29 2UUJ - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
30 1QHR - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
31 1QJ1 ic50 = 9 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
32 1AE8 - AZL C21 H33 N5 O4 CCOC(=O)N[....
33 1C5L - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
34 4BAO Ki = 4.29 nM MVF C22 H32 N6 O3 [H]/N=C(/c....
35 2JH5 Ki = 367 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
36 1HXE - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
37 1QJ6 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
38 1AWF Ki = 0.97 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
39 2GDE ic50 = 5.7 nM SN3 C26 H43 Cl N6 O10 S [H]/N=C(N)....
40 8KME Ki = 8 uM ACE 0BN CHG MLY LEU PRO NH2 n/a n/a
41 1NY2 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
42 2H9T - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
43 1QJ7 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
44 1UMA - IN2 C8 H18 N4 O3 CN(C)C(=O)....
45 2UUK - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
46 1AD8 Ki = 247 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
47 2UUF - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
48 1XMN - SGN IDS SGN IDS SGN n/a n/a
49 2JH6 Ki = 17 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
50 2ANM ic50 = 1.8 nM CDO C23 H32 N6 O4 [H]/N=C(/c....
51 1HAH - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
52 3BF6 ic50 = 40 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
53 1WAY ic50 = 400 uM L02 C14 H16 Cl N3 c1cc(ccc1c....
54 7KME Ki = 40 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
55 3PMA - GU4 YYJ n/a n/a
56 3BEF - ASN ASP LYS TYR GLU PRO PHE TRP GLU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SGN IDS SGN IDS SGN; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 SGN IDS SGN IDS SGN 1 1
2 SGN IDS SGN IDS SGN IDS 0.852941 1
3 SGN IDS SGN IDS 0.754902 0.96875
4 UAP SGN IDS SGN 0.681416 0.939394
5 UAP SGN IDS SGN IDS SGN 0.681416 0.939394
6 SGN IDS UAP SGN IDS SGN 0.681416 0.939394
7 SGN IDS UAP SGN 0.681416 0.939394
8 IDS SGN IDS SGN IDS 0.62069 0.984375
9 IDS SGN IDS SGN IDS IDS 0.615385 1
10 IDS SGN IDS SGN IDS SUS IDS SGN 0.578512 0.984375
11 UAP SGN IDS SGN IDS 0.554688 0.939394
12 IDU SGN 0.537037 0.96875
13 SGN IXD 0.537037 0.96875
14 NGY BDP SGN IDS SGN BDP 0.526316 0.955224
15 SGN IDY 0.509091 0.939394
16 SUS IDY 0.473214 0.909091
17 H1S 0.460177 0.924242
18 GNX IDY 0.428571 0.895522
19 GNS BDP GNS IDS GNS BDP NPO 0.414286 0.84
Ligand no: 2; Ligand: IDS SGN IDS SGN IDS SGN; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ANM; Ligand: CDO; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2anm.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1SQA UI1 47.3469
3 1FIW PBZ 49.4163
4 1PQ7 ARG 49.5536
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