Protein profile

PA5396

hypothetical protein

Genome: NC_002516.2

Gene: PA5396 Structure source: Experimental + AlphaFold UniProt Q9HTG8

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Amino acids 325

Annotations 5

Features 10

PDB binders 7

Druggability 0.588

Overview

Basic information about this protein and its source genome.

Accession: PA5396
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5396
Status: annotated
Amino acids: 325
Structure source: Experimental + AlphaFold

GO:0016805 Catalysis of the hydrolysis of a dipeptide. GO:0070573 Catalysis of the hydrolysis of a dipeptide by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions. GO:0042426 The chemical reactions and pathways resulting in the breakdown of choline (2-hydroxyethyltrimethylammonium), an amino alcohol that occurs widely in living organisms as a constituent of certain types of phospholipids and in the neurotransmitter acetylcholine. GO:0031457 The chemical reactions and pathways resulting in the breakdown of glycine betaine, N-trimethylglycine. GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.024
Human E-value: 3.76e-14
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.588

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016805 Catalysis of the hydrolysis of a dipeptide.
GO:0070573 Catalysis of the hydrolysis of a dipeptide by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.
GO:0042426 The chemical reactions and pathways resulting in the breakdown of choline (2-hydroxyethyltrimethylammonium), an amino alcohol that occurs widely in living organisms as a constituent of certain types of phospholipids and in the neurotransmitter acetylcholine.
GO:0031457 The chemical reactions and pathways resulting in the breakdown of glycine betaine, N-trimethylglycine.
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
9	324	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
9	324	InterPro	IPR032466	Metal-dependent hydrolase
27	323	PANTHER	PTHR10443	MICROSOMAL DIPEPTIDASE
27	323	InterPro	IPR008257	Peptidase M19
1	325	ProSiteProfiles	PS51365	Renal dipeptidase family profile.
1	325	InterPro	IPR008257	Peptidase M19
6	320	Pfam	PF01244	Membrane dipeptidase (Peptidase family M19)
6	320	InterPro	IPR008257	Peptidase M19
2	325	FunFam	G3DSA:3.20.20.140:FF:000010	Membrane dipeptidase
2	325	Gene3D	G3DSA:3.20.20.140	-

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 2I5G	X-ray	2.60 Å	A,B	99.7% 2-325	PDBe RCSB PDBj File	Viewing
AlphaFold PA5396	AlphaFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.588
1				0.419

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	29.54	0.932
2	3.18	0.109
3	2.28	0.057
4	1.01	0.006
5	0.94	0.005

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
4				0.474
3				0.229
1				0.219

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

157 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
B88	3ISI	Q93J45	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O)O`
L3A	3S2J	Q93J45	237.2 Da LogP 1.31 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](CP(=O)([C@H](CC(C)C)N)O)C(=O)O`
LDE	3S2L	Q93J45	295.3 Da LogP 1.15 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)P(=O)(C[C@H](CCC(=O)O)C(=O)O)O`
LY0	3LY0	Q3IZQ3	195.2 Da LogP 0.28 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](C[P@](=O)([C@H](C)N)O)C(=O)O`
P4D	3S2N	Q93J45	331.3 Da LogP 0.67 TPSA 158.2	✓ Ro5	✓ Clean	`c1cc(ccc1C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O…`
P5D	3S2M	Q93J45	315.3 Da LogP 0.96 TPSA 137.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O`
P8D	3K5X	Q93J45	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`C[C@H](N)[P@@](=O)(C[C@H](CC(=O)O)C(=O)O)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL119723	P16444	8.30	369.4 Da LogP 3.82 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)cc1)C(=O)O`
CHEMBL117337	P16444	8.22	430.3 Da LogP 4.44 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(Br)cc1)C(=O)O`
CHEMBL326292	P16444	8.10	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(I)cc1)C(=O)O`
CHEMBL333841	P16444	8.00	419.4 Da LogP 4.70 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(C(F)(F)F)cc1)…`
CHEMBL11661	P22412	7.82	355.0 Da LogP 2.38 TPSA 66.4	✓ Ro5	✓ Clean	`CCC/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O`
CHEMBL119055	P16444	7.82	369.4 Da LogP 3.82 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)cc1)C(=O)O`
CHEMBL274188	P22412	7.70	364.5 Da LogP 3.18 TPSA 99.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ncccc1O)C(=O)O`
CHEMBL332970	P16444	7.70	420.3 Da LogP 4.99 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(Cl)c(Cl)c1)C(…`
CHEMBL334279	P16444	7.60	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(I)cc1)C(=O)O`
CHEMBL120600	P16444	7.52	430.3 Da LogP 4.44 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(Br)cc1)C(=O)O`
CHEMBL268228	P22412	7.52	327.0 Da LogP 1.60 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O`
CHEMBL334143	P16444	7.52	403.8 Da LogP 4.47 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)c(Cl)c1)C(=…`
CHEMBL11747	P22412	7.40	392.5 Da LogP 3.17 TPSA 116.6	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ncccc1C(=O)O)C(=O)O`
CHEMBL332290	P16444	7.40	448.3 Da LogP 4.58 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)c(Br)c1)C(=…`
CHEMBL12008	P22412	7.36	373.5 Da LogP 3.73 TPSA 75.6	✓ Ro5	✓ Clean	`CCOC(=S)SCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL122415	P16444	7.35	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1cccc(I)c1)C(=O)O`
CHEMBL274846	P22412	7.32	269.3 Da LogP 1.37 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCC(=O)O)C(=O)O`
CHEMBL12095	P22412	7.24	283.3 Da LogP 1.76 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCC(=O)O)C(=O)O`
CHEMBL12001	P22412	7.22	294.2 Da LogP 2.85 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O`
CHEMBL1907817	P22412	7.22	422.5 Da LogP -2.72 TPSA 135.6	✓ Ro5	✓ Clean	`CC(=O)NC(CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O…`
CHEMBL119261	P16444	7.16	366.4 Da LogP 3.26 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1ccc(/C=C(\CP(=O)(O)C(N)CC2CCCCC2)C(=O)O)cc1`
CHEMBL12086	P22412	7.10	238.1 Da LogP 1.28 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O`
CHEMBL1907823	P22412	7.10	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O`
CHEMBL11951	P22412	7.09	278.4 Da LogP 2.59 TPSA 90.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCC#N)C(=O)O`
CHEMBL276215	P22412	7.06	341.4 Da LogP -2.16 TPSA 123.6	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCS(=O)(=O)[O-])C(=O)O.[…`
CHEMBL11554	P22412	7.05	391.5 Da LogP 3.78 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1C(=O)O)C(=O)O`
CHEMBL11961	P22412	7.04	448.6 Da LogP 3.59 TPSA 132.8	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)C1CC1(C)…`
CHEMBL275227	P22412	7.02	281.4 Da LogP 3.48 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL12037	P22412	7.00	347.5 Da LogP 4.08 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1)C(=O)O`
CHEMBL325021	P16444	7.00	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccccc1I)C(=O)O`
CHEMBL11482	P22412	6.96	239.3 Da LogP 2.31 TPSA 66.4	✓ Ro5	✓ Clean	`CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11992	P22412	6.96	360.3 Da LogP 3.85 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCCBr)C(=O)O`
CHEMBL12141	P22412	6.96	295.4 Da LogP 3.87 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL273413	P22412	6.96	225.3 Da LogP 1.92 TPSA 66.4	✓ Ro5	✓ Clean	`CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL273511	P22412	6.96	309.5 Da LogP 4.26 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL766	P22412	6.96	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)…`
CHEMBL11556	P22412	6.92	257.4 Da LogP 1.87 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11602	P22412	6.89	350.4 Da LogP 2.79 TPSA 99.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCSc1ncccc1O)C(=O)O`
CHEMBL11777	P22412	6.89	329.4 Da LogP 2.11 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSCC(=O)O)C(=O)O`
CHEMBL11543	P22412	6.85	323.5 Da LogP 4.65 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11830	P22412	6.85	255.3 Da LogP 0.98 TPSA 103.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCC(=O)O)C(=O)O`
CHEMBL11930	P22412	6.82	253.3 Da LogP 2.55 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11967	P22412	6.82	299.4 Da LogP 3.04 TPSA 66.4	✓ Ro5	✓ Clean	`CSCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL120198	P16444	6.82	366.4 Da LogP 3.26 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1ccc(/C=C(/CP(=O)(O)C(N)CC2CCCCC2)C(=O)O)cc1`
CHEMBL1237318	P22412	6.82	447.6 Da LogP 3.34 TPSA 131.1	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCSC1=NCCS1)C(=O)O.CO[N…`
CHEMBL1907816	P22412	6.82	372.5 Da LogP 1.69 TPSA 115.7	✓ Ro5	✓ Clean	`CNC(CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O…`
CHEMBL273926	P22412	6.82	318.2 Da LogP 2.68 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCBr)C(=O)O`
CHEMBL275319	P22412	6.82	279.4 Da LogP 3.09 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CC1CCCCC1)C(=O)O`
CHEMBL11941	P22412	6.80	269.3 Da LogP 1.93 TPSA 75.6	✓ Ro5	✓ Clean	`COCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL1907822	P22412	6.80	376.4 Da LogP 1.79 TPSA 136.0	✓ Ro5	✓ Clean	`CC(NCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)P(=O)…`
CHEMBL275571	P22412	6.80	346.3 Da LogP 3.46 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCBr)C(=O)O`
CHEMBL417431	P22412	6.80	357.4 Da LogP 1.67 TPSA 120.8	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCSCC(=O)C(=O)O)C(=O)O`
CHEMBL417981	P22412	6.80	267.4 Da LogP 3.09 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL273925	P22412	6.77	285.4 Da LogP 2.61 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCS)C(=O)O`
CHEMBL428006	P22412	6.77	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11674	P22412	6.75	352.3 Da LogP 2.53 TPSA 66.4	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O`
CHEMBL12126	P22412	6.75	283.4 Da LogP 2.32 TPSA 75.6	✓ Ro5	✓ Clean	`COCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL12195	P22412	6.75	211.3 Da LogP 1.53 TPSA 66.4	✓ Ro5	✓ Clean	`CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL1907818	P22412	6.75	390.4 Da LogP 2.18 TPSA 136.0	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCNC(C)(C)P(=O)(O)…`
CHEMBL429369	P22412	6.72	197.2 Da LogP 1.14 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL119118	P16444	6.70	420.3 Da LogP 4.99 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(Cl)c(Cl)c1)C(…`
CHEMBL276162	P22412	6.70	357.5 Da LogP 2.58 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CSCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL420537	P16444	6.70	419.4 Da LogP 4.70 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(C(F)(F)F)cc1)…`
CHEMBL11763	P22412	6.68	264.3 Da LogP 2.20 TPSA 90.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCC#N)C(=O)O`
CHEMBL11704	P22412	6.66	311.4 Da LogP 2.24 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL274903	P22412	6.66	373.3 Da LogP -1.86 TPSA 126.8	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCSCP(=O)([O-])O)C(=O)O.[…`
CHEMBL11324	P22412	6.64	237.3 Da LogP 2.08 TPSA 66.4	✓ Ro5	✓ Clean	`C=CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11792	P22412	6.64	269.3 Da LogP 1.67 TPSA 86.6	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCO)C(=O)O`
CHEMBL11925	P22412	6.64	368.5 Da LogP 2.41 TPSA 112.6	✓ Ro5	✓ Clean	`CC(=O)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O.CC(C)=O`
CHEMBL274139	P22412	6.64	239.3 Da LogP 2.16 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)C/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL275318	P22412	6.64	372.5 Da LogP 1.82 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O`
CHEMBL12353	P22412	6.62	265.2 Da LogP 2.07 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CC(F)(F)F)C(=O)O`
CHEMBL118190	P16444	6.60	477.3 Da LogP 4.28 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1cccc(I)c1)C(=O)O`
CHEMBL11918	P22412	6.60	342.5 Da LogP 1.90 TPSA 109.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)=O)C(=O)O`
CHEMBL11996	P22412	6.57	344.4 Da LogP 1.04 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCSCC(N)C(=O)O)C(=O)O`
CHEMBL11242	P22412	6.55	376.4 Da LogP 1.79 TPSA 136.0	✓ Ro5	✓ Clean	`CC(NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)P(=O)(O)O`
CHEMBL11887	P22412	6.55	255.3 Da LogP 1.54 TPSA 75.6	✓ Ro5	✓ Clean	`COCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11997	P22412	6.55	329.4 Da LogP 1.80 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CSCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11971	P22412	6.54	340.4 Da LogP 1.69 TPSA 106.9	✓ Ro5	✓ Clean	`CN(CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O`
CHEMBL273954	P22412	6.52	311.4 Da LogP 1.35 TPSA 121.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCNC(N)=O)C(=O)O`
CHEMBL11569	P22412	6.50	241.3 Da LogP 1.15 TPSA 75.6	✓ Ro5	✓ Clean	`COCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11764	P22412	6.48	287.4 Da LogP 2.75 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCc1ccccc1)C(=O)O`
CHEMBL267101	P22412	6.47	253.3 Da LogP 2.55 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)C/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL119392	P16444	6.46	403.8 Da LogP 4.47 TPSA 100.6	✓ Ro5	✓ Clean	`NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=…`
CHEMBL11321	P22412	6.42	304.2 Da LogP 2.29 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCBr)C(=O)O`
CHEMBL11924	P22412	6.40	362.4 Da LogP 1.40 TPSA 136.0	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCNCP(=O)(O)O)C(=O)O`
CHEMBL268273	P22412	6.40	265.4 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\C1CCCCC1)C(=O)O`
CHEMBL417797	P22412	6.40	354.4 Da LogP 2.08 TPSA 106.9	✓ Ro5	✓ Clean	`CN(CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O`
CHEMBL11876	P22412	6.36	223.3 Da LogP 1.53 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\C1CC1)C(=O)O`
CHEMBL11481	P22412	6.35	211.3 Da LogP 1.53 TPSA 66.4	✓ Ro5	✓ Clean	`C/C=C(\NC(=O)C1CC1(C)CC)C(=O)O`
CHEMBL3559630	P22412	6.35	414.6 Da LogP 3.40 TPSA 69.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCC[N+](C)(C)Cc1ccccc1…`
CHEMBL11649	P22412	6.30	289.4 Da LogP 0.55 TPSA 100.5	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCS(C)(=O)=O)C(=O)O`
CHEMBL12075	P22412	6.28	324.5 Da LogP 3.02 TPSA 69.6	✓ Ro5	✓ Clean	`CN(C)CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL11969	P22412	6.27	225.3 Da LogP 1.77 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)/C=C(\NC(=O)C1CC1(C)C)C(=O)O`
CHEMBL12080	P22412	6.25	326.4 Da LogP 1.30 TPSA 106.9	✓ Ro5	✓ Clean	`CN(CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O`
CHEMBL11744	P22412	6.24	376.4 Da LogP 1.44 TPSA 136.0	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCNCCP(=O)(O)O)C(=O)O`
CHEMBL3559635	P22412	6.24	338.5 Da LogP 1.83 TPSA 69.2	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\CCCCCCC[N+](C)(C)C)C(=O)[O…`
CHEMBL267768	P22412	6.21	259.3 Da LogP 2.27 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CC1C(=O)N/C(=C\c1ccccc1)C(=O)O`
CHEMBL3559476	P22412	6.19	310.4 Da LogP 1.05 TPSA 69.2	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCC[N+](C)(C)C)C(=O…`
CHEMBL12009	P22412	6.14	309.4 Da LogP 2.26 TPSA 102.3	✓ Ro5	✓ Clean	`CC(=N)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC13549848	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@@H](N)C(=O)O…`
ZINC13549850	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)…`
ZINC13831255	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@H](N)C(=O)O)…`
ZINC1530663	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@@H](N)C(=O)O)…`
ZINC1857524413	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)NC(=CCCCCSC[C@H](N)C(=O)O)C(…`
ZINC1857524414	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)NC(=CCCCCSC[C@H](N)C(=O)O)C(=…`
ZINC1903853543	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)NC(=CCCCCSC[C@@H](N)C(=O)O)C…`
ZINC1903853544	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)NC(=CCCCCSC[C@@H](N)C(=O)O)C(…`
ZINC26026012	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C…`
ZINC4095696	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)…`
ZINC4097341	1.000	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O…`
ZINC1529258	0.824	358.5 Da LogP 1.43 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@H](N)C(=O)O)C…`
ZINC26021677	0.811	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(/NC(=O)[C@@H]1CC1(C)C)C(=O)O`
ZINC26021683	0.811	253.3 Da LogP 2.70 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCC/C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O`
ZINC1560408713	0.809	357.5 Da LogP 1.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C](N)C(=O)O)C(…`
ZINC1560408714	0.809	357.5 Da LogP 1.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C](N)C(=O)O)C(…`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC13470227	0.600	212.1 Da LogP -0.66 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CP(=O)(O)O)C(=O)O`
ZINC12886890	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](C[P@@](=O)(O)[C@@H](N)c1ccccc1)C(=O)O`
ZINC12886896	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@H](C[P@@](=O)(O)[C@@H](N)c1ccccc1)C(=O)O`
ZINC4089260	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@@H](C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O`
ZINC4089262	0.588	257.2 Da LogP 1.64 TPSA 100.6	✓ Ro5	✓ Clean	`C[C@H](C[P@](=O)(O)[C@H](N)c1ccccc1)C(=O)O`
ZINC36083050	0.579	205.2 Da LogP 1.25 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)NC(=Cc1ccccc1)C(=O)O`
ZINC4521087	0.579	205.2 Da LogP 1.25 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)N/C(=C\c1ccccc1)C(=O)O`
ZINC78599	0.579	205.2 Da LogP 1.25 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)N/C(=C/c1ccccc1)C(=O)O`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC13470225	0.556	226.1 Da LogP -0.27 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O`
ZINC1542148	0.556	226.1 Da LogP -0.27 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H](CP(=O)(O)O)C(=O)O`
ZINC1850353	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC2384253	0.556	354.2 Da LogP 0.39 TPSA 186.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](CP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)…`
ZINC3874464	0.556	354.2 Da LogP 0.39 TPSA 186.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](CP(=O)(O)C[C@H](CCC(=O)O)C(=O)O)C…`
ZINC3874465	0.556	354.2 Da LogP 0.39 TPSA 186.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H](CP(=O)(O)C[C@H](CCC(=O)O)C(=O)O)…`
ZINC1720871	0.550	217.2 Da LogP 0.40 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(O)cc1)P(=O)(O)O`
ZINC6092948	0.550	217.2 Da LogP 0.40 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O`
ZINC4089172	0.538	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`NC[P@@](=O)(O)C[C@H](CCC(=O)O)C(=O)O`
ZINC4089174	0.538	239.2 Da LogP -0.26 TPSA 137.9	✓ Ro5	✓ Clean	`NC[P@@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O`
ZINC46015	0.533	203.3 Da LogP 2.35 TPSA 29.1	✓ Ro5	✓ Clean	`CC1(C)C[C@H]1C(=O)NCc1ccccc1`
ZINC46016	0.533	203.3 Da LogP 2.35 TPSA 29.1	✓ Ro5	✓ Clean	`CC1(C)C[C@@H]1C(=O)NCc1ccccc1`
ZINC20264671	0.528	253.2 Da LogP -0.05 TPSA 115.1	✓ Ro5	✓ Clean	`CN(C)C[P@](=O)(O)C[C@@H](CC(=O)O)C(=O)O`
ZINC20264675	0.528	253.2 Da LogP -0.05 TPSA 115.1	✓ Ro5	✓ Clean	`CN(C)C[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O`
ZINC124366285	0.526	205.3 Da LogP 0.50 TPSA 63.2	✓ Ro5	✓ Clean	`CC[C@@]1(C)C[C@@H]1C(=O)NS(C)(=O)=O`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.