Receptor
PDB id Resolution Class Description Source Keywords
4TYO 1.75 Å EC: 5.2.1.8 PPIASE IN COMPLEX WITH A NON-PHOSPHATE SMALL MOLECULE INHIBI HOMO SAPIENS SBDD PPIASE CELL CYCLE ISOMERASE SMALL MOLECULE NUCLEUSPHOSPHOPROTEIN ROTAMASE PEPTIDYL-PROLYL CIS-TRANS ISOMERAISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NOVEL HUMAN PIN1 INHIBITO OPTIMIZING AFFINITY BEYOND THE PHOSPHATE RECOGNITIO BIOORG.MED.CHEM.LETT. V. 24 4187 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:202;
A:202;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
39X A:201;
B:201;
Valid;
Valid;
none;
none;
Ki = 0.08 uM
377.368 C21 H16 F N3 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TYO 1.75 Å EC: 5.2.1.8 PPIASE IN COMPLEX WITH A NON-PHOSPHATE SMALL MOLECULE INHIBI HOMO SAPIENS SBDD PPIASE CELL CYCLE ISOMERASE SMALL MOLECULE NUCLEUSPHOSPHOPROTEIN ROTAMASE PEPTIDYL-PROLYL CIS-TRANS ISOMERAISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NOVEL HUMAN PIN1 INHIBITO OPTIMIZING AFFINITY BEYOND THE PHOSPHATE RECOGNITIO BIOORG.MED.CHEM.LETT. V. 24 4187 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3I6C Ki = 12 uM GIA C20 H16 F N O3 c1ccc2cc(c....
2 4TYO Ki = 0.08 uM 39X C21 H16 F N3 O3 c1ccc2cc(c....
3 3IKG - J8Z C19 H18 N O5 P S Cc1cccc(c1....
4 3KAC ic50 = 740 uM 4BX C10 H10 N2 O2 c1ccc2c(c1....
5 3JYJ Ki = 1.8 uM JZI C22 H19 N O3 c1ccc(cc1)....
6 3IKD - J9Z C18 H16 N O5 P S c1ccc(cc1)....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 2.6 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 710 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 ic50 = 1.46 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 Kd = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
28 3I6C Ki = 12 uM GIA C20 H16 F N O3 c1ccc2cc(c....
29 4TYO Ki = 0.08 uM 39X C21 H16 F N3 O3 c1ccc2cc(c....
30 3IKG - J8Z C19 H18 N O5 P S Cc1cccc(c1....
31 3KAC ic50 = 740 uM 4BX C10 H10 N2 O2 c1ccc2c(c1....
32 3JYJ Ki = 1.8 uM JZI C22 H19 N O3 c1ccc(cc1)....
33 3IKD - J9Z C18 H16 N O5 P S c1ccc(cc1)....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 2.6 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 710 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 ic50 = 1.46 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 Kd = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
28 3I6C Ki = 12 uM GIA C20 H16 F N O3 c1ccc2cc(c....
29 4TYO Ki = 0.08 uM 39X C21 H16 F N3 O3 c1ccc2cc(c....
30 3IKG - J8Z C19 H18 N O5 P S Cc1cccc(c1....
31 3KAC ic50 = 740 uM 4BX C10 H10 N2 O2 c1ccc2c(c1....
32 3JYJ Ki = 1.8 uM JZI C22 H19 N O3 c1ccc(cc1)....
33 3IKD - J9Z C18 H16 N O5 P S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 39X; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 39X 1 1
2 GIA 0.546512 0.729167
3 JZI 0.44086 0.612245
4 4D9 0.414141 0.862745
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TYO; Ligand: 39X; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 4tyo.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1C9H RAP 0.001075 0.46325 None
2 1U9L ASN ARG PRO ILE LEU SER LEU 0.00989 0.41654 None
3 5H9Q TD2 0.007486 0.4217 3.22581
4 4L6H HCS 0.01963 0.40183 3.25203
5 5HWC FK5 0.005106 0.42441 4.34783
6 4Q0L V14 0.01647 0.40343 4.87805
7 5HUA FK5 0.003799 0.43066 7.82609
8 3O0Q ADN 0.02172 0.42804 8.13008
9 3O0Q TTP 0.02114 0.42804 8.13008
10 1TCO FK5 0.009297 0.41526 8.13008
Pocket No.: 2; Query (leader) PDB : 4TYO; Ligand: 39X; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 4tyo.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5O4J 9KH 0.02256 0.40654 None
2 5O4J SAH 0.02256 0.40654 None
3 5O4J PJL 0.02302 0.40503 None
4 3JYY PPV 0.0185 0.40603 4.06504
5 2GJ5 VD3 0.03018 0.40231 13.0081
Feedback