Protein target profile

PA4218

transporter

Genome: NC_002516.2

Gene: PA4218 3D evidence: AlphaFold DB model UniProt Q9HWG8

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Length 414

Pocket druggability 0.715

Ligand records 100

EC / GO 0 / 5

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

4 signals

How to read this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal TPW pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Overview

Basic information about this protein and its source genome.

Accession: PA4218
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4218
Status: annotated
Amino acids: 414
3D evidence: AlphaFold DB model

GO:0009276 The peptidoglycan layer of the Gram-negative cell envelope. In Gram-negative cells the peptidoglycan is relatively thin (1-2nm) and is linked to the outer membrane by lipoproteins. In Gram-negative cells the peptidoglycan is too thin to retain the primary stain in the Gram staining procedure and therefore cells appear red after Gram stain. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms. GO:0008521 Enables the transfer of acetyl-CoA from one side of a membrane to the other. Acetyl-CoA is a derivative of coenzyme A in which the sulfhydryl group is acetylated; it is a metabolite derived from several pathways (e.g. glycolysis, fatty acid oxidation, amino-acid catabolism) and is further metabolized by the tricarboxylic acid cycle. It is a key intermediate in lipid and terpenoid biosynthesis.

Target profile

Computed evidence for target prioritization.

Human off-target: Hit
Human identity (%): 38.028
Human E-value: 1.9e-06
Gut microbiome off-target: Hit
Essential (DEG): N
Localization: CytoplasmicMembrane

Selected pocket evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.715

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MLELYRHRRLVITLALLYLSQGIPIGLAMDALPTLLRQDGAPLQALAFLPLVGLPWVVKFLWAPWVDNHWSRRLGRRRSWILPMQCMVLACLLGLATLGLGVASAGWAVGLLALASLASATQDIATDGMAAEHFSGELLAKVNAVQIAGVMIGFFGGGAGSLILAGHFGQRTAFLVMACVPLASLCCVLALGRGDPHELPPAPAAKASLLRFLRRPLAPSLLALALLSAMTAVSGFGLSKLYLSDAGWALQDIGRLGMSGGLVTVFLGCGGGAWLVRRIGLWRGFALGVVLAGCSALLWYLQAGRWLALSEGLAWTCVLIGSLATGITSVAILTAAMRFAGQGGQAGTDVTAVQSTRDLGEMLASSFLVSLTAQIGYAGGFLTGSALAVLALLLALRLQAGEGRGEWKGRAEEA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0009276 The peptidoglycan layer of the Gram-negative cell envelope. In Gram-negative cells the peptidoglycan is relatively thin (1-2nm) and is linked to the outer membrane by lipoproteins. In Gram-negative cells the peptidoglycan is too thin to retain the primary stain in the Gram staining procedure and therefore cells appear red after Gram stain.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.
GO:0008521 Enables the transfer of acetyl-CoA from one side of a membrane to the other. Acetyl-CoA is a derivative of coenzyme A in which the sulfhydryl group is acetylated; it is a metabolite derived from several pathways (e.g. glycolysis, fatty acid oxidation, amino-acid catabolism) and is further metabolized by the tricarboxylic acid cycle. It is a key intermediate in lipid and terpenoid biosynthesis.

Sequence Features

Domain/signature hits from InterPro and related databases.

43 records

Show feature table

Start	End	DB	Term	Name
172	191	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
313	337	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
256	275	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
313	335	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
221	243	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
192	220	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
144	165	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	401	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
4	401	InterPro	IPR036259	MFS transporter superfamily
279	301	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
66	85	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
5	399	SUPERFAMILY	SSF103473	MFS general substrate transporter
5	399	InterPro	IPR036259	MFS transporter superfamily
10	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
87	109	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
281	301	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	66	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
86	109	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
144	166	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
338	374	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
14	93	Pfam	PF13000	Acetyl-coenzyme A transporter 1
14	93	InterPro	IPR024371	Acetyl-coenzyme A transporter 1-like
302	312	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
255	275	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
375	396	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	280	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
6	395	PANTHER	PTHR12778	SOLUTE CARRIER FAMILY 33 ACETYL-COA TRANSPORTER -RELATED
6	395	InterPro	IPR004752	AmpG-like permease/Acetyl-coenzyme A transporter 1
46	65	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
221	243	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	45	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
244	254	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
173	192	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
397	414	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
9	398	NCBIfam	TIGR02718	RhtX/FptX family siderophore transporter
9	398	InterPro	IPR014090	Siderophore transporter, RhtX/FptX family
110	143	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
166	171	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
374	396	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Structural evidence

0 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB PA4218	AlphaFold DB	—	—	full sequence	—	Viewing

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #3

0.715

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Site 2 FPocket #4

0.659

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Site 3 FPocket #1

0.62

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Site 4 FPocket #12

0.458

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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.

100 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 100 via homologs

Structural ligands 0 0 loaded crystals

Bioactive compounds 100 0 ZINC proposed compounds

Drug-like & clean 4 0 PAINS alerts

Best available ligand signal

CHEMBL3648555 ChEMBL via homolog pchembl 9.10 544.6 Da · LogP 4.06 · TPSA 131.3 Open detail ChEMBL

Detail ChEMBL CHEMBL3648555 ChEMBL via homolog · pchembl 9.10

Detail ChEMBL CHEMBL3648538 ChEMBL via homolog · pchembl 9.05

Detail ChEMBL CHEMBL3648544 ChEMBL via homolog · pchembl 9.00

Detail ChEMBL CHEMBL3648553 ChEMBL via homolog · pchembl 9.00

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.

No PDB ligands found through similar proteins.

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
CHEMBL3648555 ChEMBL	O00400	9.10	544.6 Da LogP 4.06 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648538 ChEMBL	O00400	9.05	558.6 Da LogP 4.63 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(…`
CHEMBL3648544 ChEMBL	O00400	9.00	540.6 Da LogP 4.31 TPSA 131.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648553 ChEMBL	O00400	9.00	570.7 Da LogP 3.94 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3639474 ChEMBL	O00400	8.92	630.7 Da LogP 4.97 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648551 ChEMBL	O00400	8.92	540.6 Da LogP 4.57 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648629 ChEMBL	O00400	8.92	568.7 Da LogP 4.95 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648511 ChEMBL	O00400	8.89	512.6 Da LogP 4.80 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648532 ChEMBL	O00400	8.89	530.6 Da LogP 3.94 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648537 ChEMBL	O00400	8.89	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648539 ChEMBL	O00400	8.89	572.6 Da LogP 5.02 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648541 ChEMBL	O00400	8.89	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648554 ChEMBL	O00400	8.89	544.6 Da LogP 4.06 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648522 ChEMBL	O00400	8.85	510.6 Da LogP 4.55 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648540 ChEMBL	O00400	8.85	568.7 Da LogP 5.27 TPSA 120.3	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648543 ChEMBL	O00400	8.85	540.6 Da LogP 4.49 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648546 ChEMBL	O00400	8.85	566.7 Da LogP 5.11 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648556 ChEMBL	O00400	8.85	582.7 Da LogP 4.74 TPSA 137.4	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648557 ChEMBL	O00400	8.85	592.7 Da LogP 5.03 TPSA 150.0	3 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648616 ChEMBL	O00400	8.85	634.7 Da LogP 4.62 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648619 ChEMBL	O00400	8.85	620.7 Da LogP 4.57 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648523 ChEMBL	O00400	8.82	542.6 Da LogP 4.43 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648526 ChEMBL	O00400	8.82	496.6 Da LogP 4.48 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648528 ChEMBL	O00400	8.82	544.6 Da LogP 4.24 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648530 ChEMBL	O00400	8.82	560.7 Da LogP 4.96 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648581 ChEMBL	O00400	8.82	624.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648547 ChEMBL	O00400	8.80	566.7 Da LogP 5.11 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648552 ChEMBL	O00400	8.80	570.7 Da LogP 3.94 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648558 ChEMBL	O00400	8.80	610.7 Da LogP 5.33 TPSA 129.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648569 ChEMBL	O00400	8.80	552.6 Da LogP 4.48 TPSA 131.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648578 ChEMBL	O00400	8.80	611.7 Da LogP 4.97 TPSA 141.9	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648615 ChEMBL	O00400	8.80	610.7 Da LogP 4.86 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648638 ChEMBL	O00400	8.80	597.7 Da LogP 5.32 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3651826 ChEMBL	O00400	8.80	626.8 Da LogP 5.33 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)c(C)c2)c…`
CHEMBL3892965 ChEMBL	O00400	8.80	601.7 Da LogP 5.07 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3937585 ChEMBL	O00400	8.80	583.7 Da LogP 4.93 TPSA 127.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648513 ChEMBL	O00400	8.77	550.6 Da LogP 4.94 TPSA 111.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648521 ChEMBL	O00400	8.77	498.6 Da LogP 4.72 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648542 ChEMBL	O00400	8.77	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648559 ChEMBL	O00400	8.77	592.7 Da LogP 5.03 TPSA 150.0	3 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648591 ChEMBL	O00400	8.77	618.7 Da LogP 5.71 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648606 ChEMBL	O00400	8.77	612.7 Da LogP 5.02 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648620 ChEMBL	O00400	8.77	644.7 Da LogP 5.63 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648621 ChEMBL	O00400	8.77	630.7 Da LogP 5.16 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3930046 ChEMBL	O00400	8.77	615.7 Da LogP 5.46 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648516 ChEMBL	O00400	8.74	526.6 Da LogP 4.06 TPSA 128.2	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648525 ChEMBL	O00400	8.74	524.6 Da LogP 5.26 TPSA 111.1	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648597 ChEMBL	O00400	8.74	593.6 Da LogP 5.00 TPSA 146.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648608 ChEMBL	O00400	8.74	598.7 Da LogP 4.71 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648609 ChEMBL	O00400	8.74	612.7 Da LogP 5.10 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648611 ChEMBL	O00400	8.74	598.7 Da LogP 4.72 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3651823 ChEMBL	O00400	8.74	614.7 Da LogP 5.08 TPSA 136.1	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)c(=O)n…`
CHEMBL3905533 ChEMBL	O00400	8.74	597.7 Da LogP 5.32 TPSA 127.7	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648527 ChEMBL	O00400	8.72	595.6 Da LogP 4.71 TPSA 132.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648534 ChEMBL	O00400	8.72	530.6 Da LogP 3.94 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648535 ChEMBL	O00400	8.72	512.6 Da LogP 3.80 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O…`
CHEMBL3648545 ChEMBL	O00400	8.72	554.7 Da LogP 4.96 TPSA 120.3	1 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648549 ChEMBL	O00400	8.72	566.7 Da LogP 5.13 TPSA 120.3	2 viol.	✓ Clean	`C=CCOC1CCC(n2c(=O)c(Cc3ccc(-c4ccccc4-c4nc(=O)o[…`
CHEMBL3648560 ChEMBL	O00400	8.72	596.7 Da LogP 5.08 TPSA 129.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648567 ChEMBL	O00400	8.72	553.6 Da LogP 4.56 TPSA 132.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648576 ChEMBL	O00400	8.72	565.6 Da LogP 4.47 TPSA 144.1	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648577 ChEMBL	O00400	8.72	582.7 Da LogP 4.53 TPSA 137.4	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648583 ChEMBL	O00400	8.72	616.7 Da LogP 4.85 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648596 ChEMBL	O00400	8.72	660.8 Da LogP 6.23 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648603 ChEMBL	O00400	8.72	582.7 Da LogP 4.61 TPSA 129.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648613 ChEMBL	O00400	8.72	652.7 Da LogP 5.26 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648614 ChEMBL	O00400	8.72	616.7 Da LogP 4.67 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648618 ChEMBL	O00400	8.72	626.8 Da LogP 5.49 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3918072 ChEMBL	O00400	8.72	637.7 Da LogP 5.47 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3954654 ChEMBL	O00400	8.72	595.7 Da LogP 5.07 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648517 ChEMBL	O00400	8.70	482.5 Da LogP 3.85 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648531 ChEMBL	O00400	8.70	555.6 Da LogP 4.73 TPSA 132.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648533 ChEMBL	O00400	8.70	530.6 Da LogP 3.85 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648570 ChEMBL	O00400	8.70	581.7 Da LogP 5.34 TPSA 132.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648572 ChEMBL	O00400	8.70	640.8 Da LogP 5.80 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648610 ChEMBL	O00400	8.70	638.6 Da LogP 4.87 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648612 ChEMBL	O00400	8.70	596.7 Da LogP 4.49 TPSA 140.5	1 viol.	✓ Clean	`C=CC(O)CO[C@H]1CC[C@H](n2c(=O)c(Cc3ccc(-c4ccccc…`
CHEMBL3648633 ChEMBL	O00400	8.70	612.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648639 ChEMBL	O00400	8.70	583.7 Da LogP 4.93 TPSA 127.7	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3953226 ChEMBL	O00400	8.70	615.7 Da LogP 5.46 TPSA 127.7	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3639473 ChEMBL	O00400	8.68	580.6 Da LogP 5.36 TPSA 120.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648515 ChEMBL	O00400	8.68	498.6 Da LogP 4.49 TPSA 111.1	✓ Ro5	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648524 ChEMBL	O00400	8.68	522.6 Da LogP 5.03 TPSA 111.1	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648566 ChEMBL	O00400	8.68	584.7 Da LogP 4.33 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648582 ChEMBL	O00400	8.68	612.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648605 ChEMBL	O00400	8.68	598.7 Da LogP 3.66 TPSA 149.8	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648617 ChEMBL	O00400	8.68	612.7 Da LogP 5.11 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648627 ChEMBL	O00400	8.68	642.7 Da LogP 5.39 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648636 ChEMBL	O00400	8.68	602.7 Da LogP 4.38 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3651825 ChEMBL	O00400	8.68	584.7 Da LogP 4.59 TPSA 129.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O…`
CHEMBL3942491 ChEMBL	O00400	8.68	611.7 Da LogP 5.71 TPSA 127.7	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648529 ChEMBL	O00400	8.66	512.6 Da LogP 3.80 TPSA 120.3	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648575 ChEMBL	O00400	8.66	626.8 Da LogP 5.49 TPSA 140.5	2 viol.	✓ Clean	`CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=…`
CHEMBL3648585 ChEMBL	O00400	8.66	630.7 Da LogP 5.24 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648588 ChEMBL	O00400	8.66	511.6 Da LogP 4.40 TPSA 107.4	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648592 ChEMBL	O00400	8.66	618.7 Da LogP 5.71 TPSA 140.5	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648594 ChEMBL	O00400	8.66	644.7 Da LogP 6.21 TPSA 137.4	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648598 ChEMBL	O00400	8.66	593.6 Da LogP 5.00 TPSA 146.3	2 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`
CHEMBL3648625 ChEMBL	O00400	8.66	588.6 Da LogP 4.07 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=…`
CHEMBL3648630 ChEMBL	O00400	8.66	584.7 Da LogP 4.33 TPSA 140.5	1 viol.	✓ Clean	`CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O…`

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

No virtual-screening candidates for this protein.

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.

PA4218

Target candidate with partial support; inspect missing evidence before prioritizing.

Strengths

Risks / watch

Missing evidence

Overview

Target profile

Selected pocket evidence

Sequence

Functional Annotations

Gene Ontology (GO)

Sequence Features

3D Structure

Structural evidence

Binding pockets · FPocket

Ligand evidence