Receptor
PDB id Resolution Class Description Source Keywords
5L01 1.9 Å EC: 1.14.16.4 TRYPTOPHAN 5-HYDROXYLASE IN COMPLEX WITH INHIBITOR (3~{S})-8 AZANYL-6-[(1~{R})-1-(4-CHLORANYL-2-PHENYL-PHENYL)-2,2,2- T RIS(FLUORANYL)ETHOXY]PYRIMIDIN-4-YL]-2,8-DIAZASPIRO[4.5]DECA RBOXYLIC ACID HOMO SAPIENS TPH1 IRON ACYL QUANIDINE OXIDOREDUCTASE-INHIBITOR COMPLE
Ref.: OPTIMIZATION OF SPIROCYCLIC PROLINE TRYPTOPHAN HYDR INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 413 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6Z4 A:502;
Valid;
none;
ic50 = 33 nM
561.983 C27 H27 Cl F3 N5 O3 c1ccc...
FE A:501;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L01 1.9 Å EC: 1.14.16.4 TRYPTOPHAN 5-HYDROXYLASE IN COMPLEX WITH INHIBITOR (3~{S})-8 AZANYL-6-[(1~{R})-1-(4-CHLORANYL-2-PHENYL-PHENYL)-2,2,2- T RIS(FLUORANYL)ETHOXY]PYRIMIDIN-4-YL]-2,8-DIAZASPIRO[4.5]DECA RBOXYLIC ACID HOMO SAPIENS TPH1 IRON ACYL QUANIDINE OXIDOREDUCTASE-INHIBITOR COMPLE
Ref.: OPTIMIZATION OF SPIROCYCLIC PROLINE TRYPTOPHAN HYDR INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 413 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5L01 ic50 = 33 nM 6Z4 C27 H27 Cl F3 N5 O3 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5L01 ic50 = 33 nM 6Z4 C27 H27 Cl F3 N5 O3 c1ccc(cc1)....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TG2 - H2B C9 H13 N5 O3 C[C@@H]([C....
2 1J8U - H4B C9 H15 N5 O3 C[C@@H]([C....
3 1MMT - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1LRM - HBI C9 H13 N5 O3 C[C@@H]([C....
5 1DMW - HBI C9 H13 N5 O3 C[C@@H]([C....
6 1KW0 - H4B C9 H15 N5 O3 C[C@@H]([C....
7 6PAH - DAH C9 H11 N O4 c1cc(c(cc1....
8 1MMK - H4B C9 H15 N5 O3 C[C@@H]([C....
9 5PAH - LDP C8 H11 N O2 c1cc(c(cc1....
10 4ANP Ki = 200 uM 3QI C14 H13 N3 O S2 Cc1ccnc(c1....
11 3PAH - ALE C9 H13 N O3 CNC[C@@H](....
12 4PAH - LNR C8 H11 N O3 c1cc(c(cc1....
13 3HF6 ic50 = 0.026 uM LX0 C24 H24 N6 O2 C[C@H](c1c....
14 5TPG ic50 = 14 nM 7H5 C28 H29 Cl F3 N5 O5 S CS(=O)(=O)....
15 3HF8 Ki = 0.31 uM ML0 C27 H22 F4 N4 O3 c1cc(cc(c1....
16 3HFB Ki = 0.03 uM ML4 C27 H26 N4 O2 Cc1ccccc1c....
17 5J6D ic50 = 6 nM 6H5 C30 H35 N5 O5 [H]/N=C(/N....
18 1MLW - HBI C9 H13 N5 O3 C[C@@H]([C....
19 5L01 ic50 = 33 nM 6Z4 C27 H27 Cl F3 N5 O3 c1ccc(cc1)....
20 2TOH Ki = 70 uM HBI C9 H13 N5 O3 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6Z4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6Z4 1 1
2 7H5 0.774775 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L01; Ligand: 6Z4; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5l01.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z49 AMG 0.03225 0.40547 1.38889
2 3Q3H UDP 0.01051 0.42502 1.8018
3 2QES ADE 0.02366 0.40663 1.91571
4 4GQP B40 0.01582 0.41847 2.40964
5 4UCC ZKW 0.02457 0.40196 4.72103
6 3G6N MET ALA SER 0.02437 0.40604 5.75916
7 5EW0 3C7 0.01972 0.41083 6.41026
8 1LPD ADE 0.01321 0.41116 6.69291
9 3L8H FX1 0.01044 0.41476 6.70391
10 1H6H PIB 0.02258 0.40606 9.09091
11 4CVN ADP 0.02827 0.40267 11.6788
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