-->
Receptor
PDB id Resolution Class Description Source Keywords
4C0C 2.04 Å EC: 1.14.13.70 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4- Y LAMINO)PROPAN-2-YL)-4-(4-(2,4-DIFLUOROPHENYL)PIPERAZIN-1- YL )-2-FLUOROBENZAMIDE. TRYPANOSOMA CRUZI OXIDOREDUCTASE STEROL BIOSYNTHESIS CHAGAS DISEASE
Ref.: 4-AMINOPYRIDYL-BASED CYP51 INHIBITORS AS ANTI-TRYPA CRUZI DRUG LEADS WITH IMPROVED PHARMACOKINETIC PROF IN VIVO POTENCY. J.MED.CHEM. V. 57 6989 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1481;
A:1490;
A:1487;
A:1480;
A:1479;
A:1482;
A:1485;
A:1483;
A:1486;
A:1489;
A:1493;
A:1488;
A:1484;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:1492;
A:1491;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:1450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
WVH A:1460;
Valid;
none;
Kd < 10 nM
598.618 C33 H29 F3 N6 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C0C 2.04 Å EC: 1.14.13.70 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI CYP51 BOUND TO THE INHIBITOR (R)-N-(3-(1H-INDOL-3-YL)-1-OXO-1-(PYRIDIN-4- Y LAMINO)PROPAN-2-YL)-4-(4-(2,4-DIFLUOROPHENYL)PIPERAZIN-1- YL )-2-FLUOROBENZAMIDE. TRYPANOSOMA CRUZI OXIDOREDUCTASE STEROL BIOSYNTHESIS CHAGAS DISEASE
Ref.: 4-AMINOPYRIDYL-BASED CYP51 INHIBITORS AS ANTI-TRYPA CRUZI DRUG LEADS WITH IMPROVED PHARMACOKINETIC PROF IN VIVO POTENCY. J.MED.CHEM. V. 57 6989 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4UVR - J5Y C34 H32 Cl F N6 O2 Cc1ccc(cc1....
2 2WUZ - TPF C13 H12 F2 N6 O c1cc(c(cc1....
3 4C0C Kd < 10 nM WVH C33 H29 F3 N6 O2 c1ccc2c(c1....
4 4COH Kd ~ 10 nM T9H C31 H29 F N6 O4 S2 c1ccc2c(c1....
5 4C28 - TW5 C33 H30 Cl F N6 O2 c1ccc2c(c1....
6 2WX2 - TPF C13 H12 F2 N6 O c1cc(c(cc1....
7 4UQH Kd = 240 nM 25S C33 H29 F3 N6 O2 c1ccc2c(c1....
8 4C27 - 26N C34 H30 F4 N6 O2 c1ccc2c(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4UVR - J5Y C34 H32 Cl F N6 O2 Cc1ccc(cc1....
2 2WUZ - TPF C13 H12 F2 N6 O c1cc(c(cc1....
3 4C0C Kd < 10 nM WVH C33 H29 F3 N6 O2 c1ccc2c(c1....
4 4COH Kd ~ 10 nM T9H C31 H29 F N6 O4 S2 c1ccc2c(c1....
5 4C28 - TW5 C33 H30 Cl F N6 O2 c1ccc2c(c1....
6 2WX2 - TPF C13 H12 F2 N6 O c1cc(c(cc1....
7 4UQH Kd = 240 nM 25S C33 H29 F3 N6 O2 c1ccc2c(c1....
8 4C27 - 26N C34 H30 F4 N6 O2 c1ccc2c(c1....
9 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UVR - J5Y C34 H32 Cl F N6 O2 Cc1ccc(cc1....
2 2WUZ - TPF C13 H12 F2 N6 O c1cc(c(cc1....
3 4C0C Kd < 10 nM WVH C33 H29 F3 N6 O2 c1ccc2c(c1....
4 4COH Kd ~ 10 nM T9H C31 H29 F N6 O4 S2 c1ccc2c(c1....
5 4C28 - TW5 C33 H30 Cl F N6 O2 c1ccc2c(c1....
6 2WX2 - TPF C13 H12 F2 N6 O c1cc(c(cc1....
7 4UQH Kd = 240 nM 25S C33 H29 F3 N6 O2 c1ccc2c(c1....
8 4C27 - 26N C34 H30 F4 N6 O2 c1ccc2c(c1....
9 4ZE2 Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
10 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
12 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
13 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
14 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
15 5EQB - 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
16 4LXJ - LAN C30 H50 O C[C@H](CCC....
17 4ZDZ Kd = 0.13 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
18 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
19 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
20 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
21 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
22 6AYB - KKK C26 H28 Cl2 N4 O4 CC(=O)N1CC....
23 6AY6 - VOR C16 H14 F3 N5 O C[C@@H](c1....
24 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
25 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
26 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
27 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
28 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
29 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
30 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
31 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
32 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
33 6CR2 Kd = 20 nM LFV C28 H19 Cl2 F4 N5 O3 c1cc(ccc1c....
34 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
35 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
36 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WVH; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 WVH 1 1
2 25S 0.813725 1
3 J5Y 0.765217 0.952381
4 TW5 0.761468 0.983607
5 26N 0.761468 0.967742
6 T9H 0.689076 0.75
7 RT8 0.513043 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C0C; Ligand: WVH; Similar sites found with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 4c0c.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1RV1 IMZ None
2 5OSW DIU 1.71306
3 2XN3 ID8 1.74927
4 1NOW IFG 1.92719
5 2BO4 FLC 2.01511
6 4G7A AZM 2.01613
7 3PUA OGA 2.29592
8 4GN8 ASO 2.34114
9 1S9A BEZ 2.56959
10 5WS9 ATP 2.78373
11 5YW5 ADE 2.7933
12 5FQK 6NT 2.97398
13 6D61 4AA 3.07692
14 5JWP AKG 3.40909
15 3P3N AKG 3.4384
16 2XUM OGA 3.4384
17 1R37 ETX 3.45821
18 4N14 WR7 3.82166
19 1DMH MCT 3.85852
20 4TWL ASC 4.47154
21 3WXL ADP 4.49679
22 2ARC ARA 5.4878
23 1ZZ7 S0H 5.55556
24 5IDB MAN 5.6338
25 5IDB BMA 5.6338
26 2HZQ STR 5.74713
27 4X5S AZM 6.03448
28 2OVD DAO 6.04396
29 3G4Q MCH 6.16438
30 6A56 LAT 6.70732
31 2BOY BHO 7.08661
32 4COQ SAN 8.50202
33 2WH8 II2 9.20097
34 4OQR 2UO 9.62801
35 5L1O 7PF 10.4738
36 3UNG ADP 11.1349
37 6M7X JD7 11.7769
38 5Y02 HBX 14.0187
39 5Y02 MXN 14.0187
40 1H2K OGA 14.6341
41 5FH7 5XL 15.3226
42 3R9C ECL 19.2719
43 3P3Z P3Z 19.7115
44 1ZOA 140 20.7709
45 4JX1 CAM 25.3012
46 4JX1 CAH 25.3012
47 1H2M OGA 26.9231
48 4RJD TFP 27.2727
49 3MDV CL6 34.2105
50 5E58 CPZ 35.6998
51 1T0S BML 38.3721
52 2FDW D3G 43.2548
53 2VE3 REA 43.6937
Pocket No.: 2; Query (leader) PDB : 4C0C; Ligand: WVH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4c0c.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C0C; Ligand: WVH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4c0c.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback