Protein target profile

KP13_00002

putative transport protein hsrA

Genome: KpKP13 Gene: AHE47113.1 hsrA 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GK07

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Length 465

Pocket druggability 0.881

Direct ligand evidence 0 78 total records

Functional annotation 0 EC 4 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.88, P2Rank 0.97). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.88. This is a computational pocket signal, not binding validation. Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on 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 Target 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.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 2.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 87.91 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

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 0.881

Structure A0A0H3GK07

Pocket Pocket 1

P2Rank 0.97

Structure A0A0H3GK07

Pocket Pocket 1

ColabFold model

FPocket 0.834 · Pocket 29

P2Rank 0.85 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 132 / 4744 genomes with a hit

Prevalence 2.8%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GK07

Chemistry

ChEMBL CHEMBL333888 ChEMBL CHEMBL339030 ChEMBL CHEMBL122262 ChEMBL CHEMBL331492 ChEMBL CHEMBL420159 ChEMBL CHEMBL339999 ChEMBL CHEMBL421456 ChEMBL CHEMBL123933 ChEMBL CHEMBL124794 ChEMBL CHEMBL125490 ChEMBL CHEMBL338009 ChEMBL CHEMBL122174 ChEMBL CHEMBL334080 ChEMBL 4YH ChEMBL CHEMBL1502567 ChEMBL CHEMBL224214 ChEMBL CHEMBL4164617 ChEMBL CHEMBL4168026 ChEMBL CHEMBL4169953 ChEMBL CHEMBL4171005 ChEMBL CHEMBL4171337 ChEMBL CHEMBL4172500 ChEMBL CHEMBL4172832

Sequence

Primary amino-acid sequence viewer.

MSGKKGRSMAGLPWIAAMAFFMQALDATILNTALPAIAHSLNRSPLAMQSAIISYTLTVAMLIPVSGWLADRFGTRRVFIIAVSLFTLGSLACALSSSLTELVIFRVIQGIGGAMMMPVARLALLRAYPRSELLPVLNFVTMPGLVGPILGPVLGGVFVTWASWHWIFLINIPIGVIGILYARKYMPNFTTPRRRFDIGGFLLFGLSLVLFSSGIELFGEKIVATWQALAVIAVSLLLLVAYVRHARRHPTPLISLSLFKTHTFSVGIAGNLATRLGTGCVPFLMPLMLQVGFGYPAIIAGCMIAPTAIGSIIAKSTVTQVLRWFGYRKTLVGITVFIGLMIAQFSLQSPEMPLWMLLLPLFVLGMAMSTQFTAMNTITLADLTDDNASSGNSLLAVTQQLSISLGVAISAAVLRFYEGFDNASTVQQFHYTFITMGVITIISALMFMLLRAKDGRNLISERHKR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

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:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

63 records

Show feature table

Start	End	DB	Term	Name
12	455	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
12	455	InterPro	IPR020846	Major facilitator superfamily domain
14	452	PANTHER	PTHR42718	MAJOR FACILITATOR SUPERFAMILY MULTIDRUG TRANSPORTER MFSC
125	135	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
136	158	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
429	450	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
256	457	FunFam	G3DSA:1.20.1250.20:FF:000021	Putative multidrug resistance protein MdtD
16	451	CDD	cd17503	MFS_LmrB_MDR_like
256	456	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
256	456	InterPro	IPR036259	MFS transporter superfamily
326	347	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
164	182	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	347	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
394	417	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
98	102	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
159	163	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
46	66	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
244	263	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	39	PRINTS	PR01036	Tetracycline resistance protein TetB signature
136	160	PRINTS	PR01036	Tetracycline resistance protein TetB signature
397	416	PRINTS	PR01036	Tetracycline resistance protein TetB signature
106	126	PRINTS	PR01036	Tetracycline resistance protein TetB signature
200	218	PRINTS	PR01036	Tetracycline resistance protein TetB signature
183	197	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
137	159	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
78	97	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
352	374	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
35	45	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
13	222	FunFam	G3DSA:1.20.1720.10:FF:000001	Putative multidrug resistance protein MdtD
219	223	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
164	183	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	451	SUPERFAMILY	SSF103473	MFS general substrate transporter
14	451	InterPro	IPR036259	MFS transporter superfamily
48	70	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
67	77	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
291	313	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
198	218	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
77	99	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	427	NCBIfam	TIGR00711	DHA2 family efflux MFS transporter permease subunit
18	427	InterPro	IPR004638	Drug resistance transporter EmrB-like
293	314	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	292	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
196	218	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
418	428	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
103	125	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
394	416	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
451	465	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
14	218	Gene3D	G3DSA:1.20.1720.10	Multidrug resistance protein D
224	243	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
431	450	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
103	124	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
375	393	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
222	244	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
353	374	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
348	352	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
315	325	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	11	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
264	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
11	33	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
264	286	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	406	Pfam	PF07690	Major Facilitator Superfamily
17	406	InterPro	IPR011701	Major facilitator superfamily

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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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

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 #1

0.881

Likely same site as P2Rank 1 6.2 Å 17 shared residues 77% of smaller site

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Surrounding area

Site 2 FPocket #14

0.246

Likely same site as P2Rank 3 5.3 Å 6 shared residues 55% of smaller site

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.97

Likely same site as FPocket 1 6.2 Å 17 shared residues 77% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.692

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Surrounding area

Site 3 P2Rank #3

0.162

Likely same site as FPocket 14 5.3 Å 6 shared residues 55% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.114

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Surrounding area

Site 5 P2Rank #5

0.099

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.85

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Surrounding area

Site 2 P2Rank #2

0.795

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Surrounding area

Site 3 P2Rank #3

0.691

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Surrounding area

Site 4 P2Rank #4

0.289

Likely same site as FPocket 29 4.7 Å 14 shared residues 82% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.107

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

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 AF_A0A0H3GK07	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00002	ColabFold	—	—	full sequence	—	Loaded

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.

78 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 28 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 23 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CLM PDB via homolog 323.1 Da · LogP 0.91 · TPSA 112.7 Open detail RCSB PDB

DXC PDB via homolog Detail RCSB PDB

J0M PDB via homolog Detail RCSB PDB

KHJ PDB via homolog Detail RCSB PDB

LDA PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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
CLM RCSB PDB	4ZOW	P0AEY8	323.1 Da LogP 0.91 TPSA 112.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=…`
DXC RCSB PDB	4ZP0	P0AEY8	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
J0M RCSB PDB	6E9O	J7QAK3	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O`
KHJ RCSB PDB	6OOP	P0AEY8	186.3 Da LogP 1.00 TPSA 7.8	✓ Ro5	✓ Clean	`C[n+]1ccc(cc1)c2cc[n+](cc2)C`
LDA RCSB PDB	4ZP0	P0AEY8	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[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
CHEMBL333888 ChEMBL	P0AEY8	6.52 ~302.0 nM	546.6 Da LogP 1.41 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C…`
CHEMBL339030 ChEMBL	P0AEY8	6.52 ~302.0 nM	544.6 Da LogP 1.15 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL122262 ChEMBL	P0AEY8	6.40 ~398.1 nM	532.6 Da LogP 1.02 TPSA 181.6	2 viol.	✓ Clean	`CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
CHEMBL331492 ChEMBL	P0AEY8	6.40 ~398.1 nM	528.6 Da LogP 2.18 TPSA 161.4	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL420159 ChEMBL	P0AEY8	6.30 ~501.2 nM	532.6 Da LogP 1.01 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL339999 ChEMBL	P0AEY8	6.22 ~602.6 nM	558.7 Da LogP 1.54 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL421456 ChEMBL	P0AEY8	6.22 ~602.6 nM	553.0 Da LogP 0.84 TPSA 181.6	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL123933 ChEMBL	P0AEY8	6.16 ~691.8 nM	518.6 Da LogP 0.77 TPSA 181.6	2 viol.	✓ Clean	`CC(C)SC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O…`
CHEMBL124794 ChEMBL	P0AEY8	6.16 ~691.8 nM	582.6 Da LogP 0.42 TPSA 204.7	2 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
CHEMBL125490 ChEMBL	P0AEY8	6.16 ~691.8 nM	504.6 Da LogP 0.39 TPSA 181.6	2 viol.	✓ Clean	`CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C…`
CHEMBL338009 ChEMBL	P0AEY8	6.16 ~691.8 nM	518.6 Da LogP 0.78 TPSA 181.6	2 viol.	✓ Clean	`CCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=…`
CHEMBL122174 ChEMBL	P0AEY8	6.10 ~794.3 nM	532.6 Da LogP 1.17 TPSA 181.6	2 viol.	✓ Clean	`CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)…`
CHEMBL334080 ChEMBL	P0AEY8	6.00 ~1.0 µM	643.8 Da LogP 1.07 TPSA 180.1	3 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(…`
4YH ChEMBL	A0R5K5	—	454.6 Da LogP 5.09 TPSA 64.0	1 viol.	✓ Clean	`CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…`
CHEMBL1502567 ChEMBL	A0R5K5	—	196.2 Da LogP 1.85 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2ccccn12`
CHEMBL224214 ChEMBL	A5H8A5	—	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
CHEMBL4164617 ChEMBL	A0R5K5	—	265.1 Da LogP 3.15 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2c(Cl)cccn12`
CHEMBL4168026 ChEMBL	A0R5K5	—	232.2 Da LogP 2.13 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccccc2nc2c(F)cc(F)cn12`
CHEMBL4169953 ChEMBL	A0R5K5	—	244.7 Da LogP 2.81 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cccc(Cl)c3nc12`
CHEMBL4171005 ChEMBL	A0R5K5	—	230.7 Da LogP 2.50 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2ccc(Cl)cc2nc2ccccn12`
CHEMBL4171337 ChEMBL	A0R5K5	—	210.2 Da LogP 2.16 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3ccccc3nc12`
CHEMBL4172500 ChEMBL	A0R5K5	—	248.6 Da LogP 2.64 TPSA 34.4	✓ Ro5	✓ Clean	`O=c1c2cccc(Cl)c2nc2ccc(F)cn12`
CHEMBL4172832 ChEMBL	A0R5K5	—	228.2 Da LogP 2.30 TPSA 34.4	✓ Ro5	✓ Clean	`Cc1ccn2c(=O)c3cccc(F)c3nc2c1`

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
ZINC12493596 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[…`
ZINC161387 ZINC	1.000	204.6 Da LogP 2.16 TPSA 72.0	✓ Ro5	Alert	`N#CC(C#N)=NNc1cccc(Cl)c1`
ZINC1849937 ZINC	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702 ZINC	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372 ZINC	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC257356883 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC257356885 ZINC	1.000	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4…`
ZINC11592819 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC11592820 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…`
ZINC11592821 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…`
ZINC1531006 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O…`
ZINC1531007 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…`
ZINC33991088 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]…`
ZINC34049524 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…`
ZINC34370883 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…`
ZINC4403706 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403707 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403708 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4403709 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521295 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4521296 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521297 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…`
ZINC4521298 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…`
ZINC5830322 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)…`
ZINC22056448 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC22056453 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC32272342 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)…`
ZINC32272344 ZINC	0.887	440.6 Da LogP 4.79 TPSA 75.0	✓ Ro5	✓ Clean	`COc1cc([C@@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C…`
ZINC65739555 ZINC	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)…`
ZINC65739557 ZINC	0.878	440.6 Da LogP 4.70 TPSA 64.0	✓ Ro5	✓ Clean	`COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C…`
ZINC118912568 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC…`
ZINC118912569 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC1857533486 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C…`
ZINC1857533487 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC253534396 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC253534397 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC…`
ZINC257358866 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358867 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358868 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC257358869 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC…`
ZINC37245807 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C…`
ZINC37245810 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC…`
ZINC59560281 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC8837267 ZINC	0.825	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[…`
ZINC257357698 ZINC	0.811	378.6 Da LogP 4.09 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4…`
ZINC31540161 ZINC	0.811	378.6 Da LogP 4.09 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[…`
ZINC253497502 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]…`
ZINC257359259 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]…`
ZINC4081647 ZINC	0.804	406.6 Da LogP 4.57 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]…`

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.