Protein profile

PA1304

oligopeptidase

Genome: NC_002516.2

Gene: PA1304 Structure source: AlphaFold UniProt Q9I440

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Amino acids 683

Annotations 3

Features 24

PDB binders 4

Druggability 0.799

Overview

Basic information about this protein and its source genome.

Accession: PA1304
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1304
Status: annotated
Amino acids: 683
Structure source: AlphaFold

GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine). GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds. GO:0008236 Catalysis of the hydrolysis of peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.286
Human E-value: 3.51e-06
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Unknown

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 0.799

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0008236 Catalysis of the hydrolysis of peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
65	404	Gene3D	G3DSA:2.130.10.120	-
382	676	FunFam	G3DSA:3.40.50.1820:FF:000005	Prolyl endopeptidase
16	678	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
16	678	InterPro	IPR029058	Alpha/Beta hydrolase fold
12	402	Pfam	PF02897	Prolyl oligopeptidase, N-terminal beta-propeller domain
12	402	InterPro	IPR023302	Peptidase S9A, N-terminal domain
466	681	Pfam	PF00326	Prolyl oligopeptidase family
466	681	InterPro	IPR001375	Peptidase S9, prolyl oligopeptidase, catalytic domain
534	554	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
534	554	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
450	468	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
450	468	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
504	523	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
504	523	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
592	607	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
592	607	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
476	500	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
476	500	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
610	632	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
610	632	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
2	410	SUPERFAMILY	SSF50993	Peptidase/esterase 'gauge' domain
8	681	PANTHER	PTHR11757	PROTEASE FAMILY S9A OLIGOPEPTIDASE
417	660	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
417	660	InterPro	IPR029058	Alpha/Beta hydrolase fold

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

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1304	AlphaFold	—	—	full sequence	—	Viewing

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
1				0.799

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.

154 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
15P	3IUR	Q9X6R4	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
552	3DDU	P48147	389.8 Da LogP 2.81 TPSA 64.4	✓ Ro5	✓ Clean	`c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC…`
BKO	6JCI	A0A1X9T5X9	466.6 Da LogP 3.51 TPSA 70.1	✓ Ro5	✓ Clean	`c1ccc(cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4…`
SPM	7NE5	B3VI58	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CNCCCN`

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
CHEMBL189620	P48147	10.70	339.4 Da LogP 2.51 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1`
CHEMBL97152	P48147	9.68	473.5 Da LogP 4.32 TPSA 93.0	✓ Ro5	✓ Clean	`O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1…`
CHEMBL95698	P48147	9.59	413.5 Da LogP 3.12 TPSA 79.8	✓ Ro5	✓ Clean	`O=C(c1ccsn1)C1CCCN1C(=O)C1CCCN1C(=O)OCc1ccccc1`
CHEMBL318284	P48147	9.55	517.6 Da LogP 4.37 TPSA 102.2	1 viol.	✓ Clean	`O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H…`
CHEMBL318630	P48147	9.47	529.6 Da LogP 4.58 TPSA 92.9	1 viol.	✓ Clean	`O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H…`
ZPR	P48147	9.40	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=O`
CHEMBL302654	P48147	9.38	354.5 Da LogP 1.97 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2cccc…`
CHEMBL65284	P48147	9.35	368.5 Da LogP 2.36 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc…`
CHEMBL99305	P48147	9.35	469.6 Da LogP 3.19 TPSA 93.0	✓ Ro5	✓ Clean	`C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC…`
CHEMBL291393	P48147	9.34	386.5 Da LogP 2.27 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc…`
CHEMBL22766	P48147	9.30	366.5 Da LogP 1.80 TPSA 66.9	✓ Ro5	✓ Clean	`O=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1`
CHEMBL63745	P48147	9.28	365.5 Da LogP 2.69 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc…`
CHEMBL2333024	P48147	9.14	319.2 Da LogP -0.16 TPSA 102.8	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL289651	P48147	9.01	314.4 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL65338	P48147	9.00	372.5 Da LogP 1.88 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2cccc…`
CHEMBL62580	P48147	8.92	351.5 Da LogP 2.30 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2cccc…`
CHEMBL4464623	P48147	8.89	319.2 Da LogP -0.16 TPSA 102.8	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL1086968	P48147	8.82	384.5 Da LogP 3.48 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C…`
CHEMBL217802	P48147	8.77	275.1 Da LogP 0.65 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(CCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1`
CHEMBL1243373	P48147	8.74	326.2 Da LogP 0.57 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12`
CHEMBL2333023	P48147	8.74	277.1 Da LogP -1.19 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1`
CHEMBL217244	P48147	8.64	268.1 Da LogP -0.70 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCC1`
CHEMBL304644	P48147	8.64	376.5 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL387444	P48147	8.57	282.1 Da LogP -0.31 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCCC1`
CHEMBL387050	P48147	8.55	288.1 Da LogP -0.35 TPSA 81.1	✓ Ro5	✓ Clean	`O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL1079410	P48147	8.52	301.3 Da LogP 1.82 TPSA 82.4	✓ Ro5	✓ Clean	`C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N`
CHEMBL476508	P48147	8.52	412.5 Da LogP 2.92 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O…`
CHEMBL1096859	Q9XTA2	8.47	344.4 Da LogP 1.50 TPSA 84.0	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1cc…`
CHEMBL65109	P48147	8.47	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL4451993	P48147	8.46	348.4 Da LogP 2.65 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2`
CHEMBL476950	P48147	8.40	514.6 Da LogP 3.65 TPSA 85.7	1 viol.	✓ Clean	`O=C([C@@H]1CCc2c(S(=O)(=O)c3ccccc3)cc(OCc3cc(F)…`
CHEMBL66257	P48147	8.40	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL1088705	Q9XTA2	8.38	360.5 Da LogP 2.23 TPSA 86.7	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(…`
CHEMBL443836	P48147	8.36	345.0 Da LogP 0.73 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1c(Cl)cccc1Cl`
CHEMBL216410	P48147	8.35	242.1 Da LogP -1.24 TPSA 89.9	✓ Ro5	✓ Clean	`CC(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O`
CHEMBL2333025	P48147	8.30	277.1 Da LogP -1.19 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1`
CHEMBL308073	P48147	8.30	450.5 Da LogP 5.28 TPSA 40.6	1 viol.	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(c1ccc…`
CHEMBL63045	P48147	8.27	340.5 Da LogP 2.80 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL2024671	P48147	8.22	339.4 Da LogP 2.51 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1`
CHEMBL273161	P48147	8.22	519.6 Da LogP 3.71 TPSA 97.7	1 viol.	✓ Clean	`O=C(C1=NOC(COCc2ccccc2)C1)[C@@H]1CCCN1C(=O)[C@@…`
CHEMBL66258	P48147	8.19	362.5 Da LogP 2.23 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1`
CHEMBL335796	P48147	8.15	376.5 Da LogP 3.59 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL477998	P48147	8.15	416.4 Da LogP 3.02 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)c(F)c2)c(=O)n2c1CC[C@H]2C(…`
CHEMBL385419	P48147	8.13	290.1 Da LogP -0.24 TPSA 81.1	✓ Ro5	✓ Clean	`CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)c1ccccc1`
CHEMBL100213	P48147	8.12	422.4 Da LogP 2.52 TPSA 116.7	✓ Ro5	✓ Clean	`N#Cc1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)…`
CHEMBL478199	P48147	8.10	432.9 Da LogP 3.53 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)c(Cl)c2)c(=O)n2c1CC[C@H]2C…`
CHEMBL64240	P48147	8.06	344.5 Da LogP 2.32 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1`
CHEMBL139862	P48147	8.05	368.5 Da LogP 3.78 TPSA 40.6	✓ Ro5	✓ Clean	`CC1CCC(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)CC1`
CHEMBL5723333	P48147	8.00	296.4 Da LogP 1.58 TPSA 66.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O`
CHEMBL62960	P48147	8.00	344.5 Da LogP 2.32 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1`
CHEMBL3233847	P48147	7.95	327.1 Da LogP -0.03 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12`
CHEMBL216376	P48147	7.89	256.1 Da LogP -0.90 TPSA 81.1	✓ Ro5	✓ Clean	`CC(C)C(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL422281	P48147	7.85	390.5 Da LogP 3.98 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1`
CHEMBL269822	P48147	7.80	385.5 Da LogP 2.91 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1OCc1cc…`
CHEMBL262241	P48147	7.77	326.4 Da LogP 2.40 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1`
CHEMBL342718	P48147	7.77	441.0 Da LogP 4.38 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1…`
CHEMBL515786	P48147	7.77	389.9 Da LogP 3.36 TPSA 54.3	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(NCc3ccc(F)cc3)c(=O)n21)N…`
CHEMBL478844	P48147	7.75	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)c(F)c3)c(=O)n21)N1…`
CHEMBL1079579	P48147	7.70	287.3 Da LogP 1.43 TPSA 82.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1`
CHEMBL5282548	P48147	7.70	290.3 Da LogP 1.10 TPSA 75.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1`
CHEMBL138674	P48147	7.68	477.6 Da LogP 4.05 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)O…`
CHEMBL478843	P48147	7.66	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3cc(F)cc(F)c3)c(=O)n21)N1…`
CHEMBL516746	P48147	7.66	416.4 Da LogP 3.02 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2cc(F)cc(F)c2)c(=O)n2c1CC[C@H]2C(…`
CHEMBL518279	P48147	7.66	356.4 Da LogP 2.68 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3)c(=O)n21)N1CCC…`
CHEMBL63133	P48147	7.62	376.5 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCS…`
CHEMBL217753	P48147	7.60	276.1 Da LogP -0.58 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1`
CHEMBL423002	P48147	7.60	356.5 Da LogP 2.71 TPSA 57.7	✓ Ro5	✓ Clean	`CC(=O)CCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1`
CHEMBL1173095	P48147	7.58	344.4 Da LogP 2.37 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
CHEMBL312332	P48147	7.57	340.5 Da LogP 3.01 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C2CCC(C2)N1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL476949	P48147	7.55	449.3 Da LogP 4.05 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)c(=O)n2c1CC[C@H]2…`
CHEMBL477776	P48147	7.55	448.4 Da LogP 3.76 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(C(F)(F)F)cc2)c(=O)n2c1CC[C@H…`
CHEMBL478446	P48147	7.52	407.3 Da LogP 3.84 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3cccc(Cl)c3)c(=O)n21)…`
CHEMBL477338	P48147	7.51	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3F)c(=O)n21)N1CC…`
CHEMBL311364	P48147	7.50	268.4 Da LogP 2.01 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC1`
CHEMBL478610	P48147	7.47	441.7 Da LogP 4.50 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(Cl)c(Cl)c3)c(=O)…`
CHEMBL515168	P48147	7.47	406.4 Da LogP 3.56 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(C(F)(F)F)cc3)c(=O)n2…`
CHEMBL79002	P48147	7.47	368.5 Da LogP 3.79 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCc1ccccc1…`
CHEMBL136325	P48147	7.44	463.6 Da LogP 3.66 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(NCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OC…`
CHEMBL303066	P48147	7.44	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CCC1Cc2ccccc2C1)N1CCCC1`
CHEMBL99237	P48147	7.44	397.4 Da LogP 2.65 TPSA 93.0	✓ Ro5	✓ Clean	`O=C(c1ccon1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)O…`
CHEMBL63994	P48147	7.42	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCC…`
CHEMBL1096359	Q9XTA2	7.41	320.4 Da LogP 2.32 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCSC1`
CHEMBL209940	P48147	7.40	358.8 Da LogP 2.23 TPSA 89.2	✓ Ro5	✓ Clean	`N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N…`
CHEMBL478609	P48147	7.40	390.8 Da LogP 3.33 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)cc3)c(=O)n21)N…`
CHEMBL63537	P48147	7.40	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL516744	P48147	7.37	425.3 Da LogP 3.98 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(Cl)c3)c(=O)n…`
CHEMBL292302	P48147	7.32	340.5 Da LogP 2.80 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL476943	P48147	7.32	414.9 Da LogP 3.39 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(Cl)cc2)c(=O)n2c1CC[C@H]2C(=O…`
CHEMBL78935	P48147	7.30	354.5 Da LogP 3.40 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL217754	P48147	7.28	228.1 Da LogP -1.53 TPSA 81.1	✓ Ro5	✓ Clean	`CC(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL477775	P48147	7.28	398.4 Da LogP 2.88 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O)…`
CHEMBL341749	P48147	7.26	443.6 Da LogP 3.65 TPSA 79.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O…`
CHEMBL514397	P48147	7.26	408.8 Da LogP 3.47 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(F)c3)c(=O)n2…`
CHEMBL2333022	P48147	7.24	403.2 Da LogP 1.71 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(N[C@@H](C(=O)N1CCC[C@H]1B(O)O)c1ccccc1)c1cc…`
CHEMBL416866	P48147	7.22	372.5 Da LogP 3.10 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CCCC1Cc2ccccc2C1)N1CCCC1`
CHEMBL477337	P48147	7.22	394.5 Da LogP 3.83 TPSA 51.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(COc2ccc3n(c2=O)[C@H](C(=O)N2CCCC2…`
CHEMBL2159745	P48147	7.19	333.4 Da LogP 2.74 TPSA 73.2	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1`
CHEMBL514385	P48147	7.19	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3cc(F)ccc3F)c(=O)n21)N1CC…`
CHEMBL76148	Q9XTA2	7.17	332.5 Da LogP 2.53 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL65373	P48147	7.16	324.4 Da LogP 2.63 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1=Cc2ccccc2C1)N1CCCC1`

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
ZINC1532734	1.000	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3803443	1.000	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC27564039	0.867	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC13377742	0.857	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC16124510	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC2527696	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC1598087	0.800	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC14808384	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC2577451	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC1576171	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccc…`
ZINC1576172	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576173	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576174	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC4023481	0.755	359.4 Da LogP 0.79 TPSA 110.0	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc…`
ZINC4023484	0.755	359.4 Da LogP 0.79 TPSA 110.0	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC(=O)N1C(=O)OCc1…`
ZINC11622	0.750	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC57064	0.750	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC11620	0.735	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC3803447	0.735	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC331767926	0.725	302.4 Da LogP 1.40 TPSA 60.9	✓ Ro5	✓ Clean	`CC(C)(O)[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O`
ZINC331767927	0.725	302.4 Da LogP 1.40 TPSA 60.9	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O`
ZINC43763716	0.714	360.4 Da LogP 1.95 TPSA 76.2	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cc…`
ZINC105333	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC130672	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC399373	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC399374	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC5043107	0.695	343.9 Da LogP 4.39 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1CCc2ccccc2C1`
ZINC96270298	0.695	308.3 Da LogP 1.48 TPSA 86.1	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12`
ZINC34090537	0.692	318.4 Da LogP 1.65 TPSA 59.1	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCOCC1`
ZINC34090538	0.692	318.4 Da LogP 1.65 TPSA 59.1	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCOCC1`
ZINC151750845	0.691	351.4 Da LogP 2.08 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1CCCN1C(=O)CNC(=O)c1cccnc1)c1ccccc1`
ZINC151750919	0.691	351.4 Da LogP 2.08 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1CCCN1C(=O)CNC(=O)c1cccnc1)c1ccccc1`
ZINC7734938	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@@H]21`
ZINC7734940	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@@H]2CCCC[C@@H]21`
ZINC7734941	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@H]21`
ZINC7734943	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@@H]2CCCC[C@H]21`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`

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.