Receptor
PDB id Resolution Class Description Source Keywords
2gde 2 Å EC: 3.4.21.5 THROMBIN IN COMPLEX WITH INHIBITOR HOMO SAPIENS THROMBIN COMPLEX STRUCTURE BLOOD CLOTTING-HYDROLASE INHIBICOMPLEX
Ref.: TOTAL SYNTHESIS AND STRUCTURAL CONFIRMATION OF CHLORODYSINOSIN A. J.AM.CHEM.SOC. V. 128 10491 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU D:355;
 Valid;
 none;
 submit data
1286.31 n/a S(=O)...
NA H:402;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
SN3 H:401;
 Valid;
 none;
 ic50 = 5.7 nM
667.172 C26 H43 Cl N6 O10 S [H]/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 Ki = 4.4 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 Ki = 4.4 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 C22 H28 N4 O3 S [H]/N=C(c1....
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 (2D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 1 1
2 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.741497 0.7875
3 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.737589 0.974684
4 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.736486 0.8625
5 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.727273 0.987342
6 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.566879 0.75
7 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.559006 0.775
8 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.528302 0.695122
9 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.503106 0.716049
10 PRO GLN PTR GLU GLU ILE PRO ILE 0.5 0.825
11 LEU PRO SER PHE GLU THR ALA LEU 0.496855 0.686747
12 ALA PHE ARG ILE PRO LEU THR ARG 0.490909 0.678161
13 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.488764 0.821429
14 PRO GLN PTR GLU PTR ILE PRO ALA 0.487805 0.85
15 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.486034 0.727273
16 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.482759 0.743902
17 ALA THR PRO PHE GLN GLU 0.480263 0.654321
18 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.476744 0.761905
19 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.47619 0.759036
20 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.47561 0.768293
21 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.47561 0.7375
22 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.471264 0.775
23 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.470238 0.659091
24 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.46988 0.7875
25 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.469274 0.674419
26 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.467456 0.708861
27 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.461111 0.704545
28 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.458333 0.690476
29 TRP ASP ILE PRO PHE 0.457746 0.683544
30 TRP GLU TYR ILE PRO ASN VAL 0.454545 0.738095
31 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.451977 0.633333
32 ARG THR PHE SER PRO THR TYR GLY LEU 0.451429 0.715909
33 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.450867 0.715909
34 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.450549 0.640449
35 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.449438 0.829268
36 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.447674 0.732558
37 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.44382 0.709302
38 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.44382 0.729412
39 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.443787 0.75
40 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.443787 0.75
41 LEU PHE GLY TYR PRO VAL TYR VAL 0.442424 0.75
42 ACE GLN PM3 GLU GLU ILE PRO 0.442308 0.75
43 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.441558 0.708861
44 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.440476 0.609756
45 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.44 0.722892
46 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.44 0.674419
47 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.43956 0.714286
48 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.438596 0.678571
49 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.43787 0.753086
50 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.4375 0.717647
51 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.434783 0.690476
52 LEU PRO PHE GLU ARG ALA THR ILE MET 0.434783 0.666667
53 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.434783 0.712644
54 ILE MET ASP GLN VAL PRO PHE SER VAL 0.434286 0.674419
55 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.433526 0.753086
56 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.432584 0.716049
57 THR PRO TYR ASP ILE ASN GLN MET LEU 0.431818 0.709302
58 SER PRO ILE VAL PRO SER PHE ASP MET 0.430233 0.697674
59 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.430168 0.716049
60 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.427778 0.7875
61 ILE THR ASP GLN VAL PRO PHE SER VAL 0.427746 0.698795
62 LEU PRO PHE ASP LYS THR THR ILE MET 0.423729 0.705882
63 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.422619 0.638554
64 ASP ILE ASN TYS TYS THR SER GLU PRO 0.422619 0.916667
65 LEU PRO PHE GLU LYS SER THR VAL MET 0.421348 0.686047
66 ASP PHE ALA ASN THR PHE LEU PRO 0.420732 0.710843
67 PHE ASN PHE PRO GLN ILE THR 0.420732 0.698795
68 ARG PRO MET THR PHE LYS GLY ALA LEU 0.420213 0.648352
69 LEU PRO PHE ASP ARG THR THR ILE MET 0.41989 0.677778
70 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.41989 0.780488
71 GLU PHE SER PRO 0.41958 0.621951
72 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.419355 0.712644
73 VAL MET ALA PRO ARG THR LEU PHE LEU 0.418994 0.637363
74 PTR VAL PRO MET LEU 0.41875 0.771084
75 GLU VAL PTR GLU SER PRO 0.41875 0.783133
76 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.418182 0.722892
77 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.415301 0.780488
78 LEU PRO PHE ASP LYS SER THR ILE MET 0.415301 0.697674
79 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.411765 0.731707
80 ACE GLY LYS SER PHE SER LYS PRO ARG 0.409639 0.647059
81 ASP LEU PRO PHE 0.409396 0.683544
82 THR THR ALA PRO PHE LEU SER GLY LYS 0.409091 0.690476
83 LEU PRO PHE GLU ARG ALA THR VAL MET 0.408602 0.655556
84 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.406977 0.738095
85 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.406593 0.722892
86 ARG TYR PRO LEU THR PHE GLY TRP 0.405128 0.707865
87 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.404762 0.655172
88 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.403509 0.75
89 PRO ARG GLY TYR PRO GLY GLN VAL 0.402367 0.716049
90 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.402367 0.704545
91 ASP ILE ASN TYR TYR THR SER GLU PRO 0.401163 0.738095
92 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.401099 0.701149
93 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.40107 0.689655
94 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.4 0.670732
95 ASP GLY PTR MET PRO 0.4 0.783133
Ligand no: 2; Ligand: SN3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SN3 1 1
2 OSC 0.411348 0.691489
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: SN3; Similar ligands found: 0
No: Ligand Similarity coefficient
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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