Protein target profile

KP13_03461

RomA protein

Genome: KpKP13 Gene: romA AHE45837.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GPC9

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Length 366

Pocket druggability 0.408

Direct ligand evidence 0 90 total records

Functional annotation 0 EC 2 GO

Target summary

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

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

Main supporting evidence

Moderate predicted binding pocket FPocket selected-pocket score 0.41. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.81. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 4 structural and 36 bioactivity records.

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: Hit
Human identity (%): 31.447 Lower values reduce human off-target concern.
Human E-value: 2.75e-39
Gut microbiome similarity: 1.4% 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: Unknown

Structure confidence

ColabFold pLDDT: 93.99 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 0.408

Structure A0A0H3GPC9

Pocket Pocket 2

P2Rank 0.813

Structure A0A0H3GPC9

Pocket Pocket 1

ColabFold model

FPocket 0.402 · Pocket 23

P2Rank 0.885 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 68 / 4744 genomes with a hit

Prevalence 1.4%

Cross-references

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

Sequence

UniProt A0A0H3GPC9

Chemistry

ChEMBL CHEMBL4794048 ChEMBL CHEMBL4782800 ChEMBL CHEMBL4752937 ChEMBL CHEMBL4751223 ChEMBL CHEMBL4783103 ChEMBL CHEMBL4759968 ChEMBL CHEMBL4760293 ChEMBL CHEMBL4752023 ChEMBL CHEMBL4747615 ChEMBL CHEMBL4764910 ChEMBL CHEMBL4750592 ChEMBL CHEMBL4752088 ChEMBL CHEMBL4760794 ChEMBL CHEMBL4761882 ChEMBL CHEMBL4746912 ChEMBL CHEMBL4750134 ChEMBL CHEMBL4795010 ChEMBL CHEMBL4764783 ChEMBL CHEMBL4787774 ChEMBL CHEMBL4743071 ChEMBL CHEMBL4754918 ChEMBL CHEMBL4750396 ChEMBL CHEMBL4741598 ChEMBL CHEMBL4756143 ChEMBL CHEMBL4792394 ChEMBL CHEMBL4764562 ChEMBL CHEMBL4787757 ChEMBL CHEMBL4795013 ChEMBL CHEMBL4790197 ChEMBL CHEMBL4747267 ChEMBL CHEMBL4762577 ChEMBL CHEMBL4789858 ChEMBL CHEMBL4795197 ChEMBL CHEMBL4745098 ChEMBL CHEMBL4764089 ChEMBL CHEMBL4777828

Sequence

Primary amino-acid sequence viewer.

MNRVTFSVVAIMLLAAATTLPFVLNAGFGKAPQGAQLSQVEASPHYRDGQFHNQLPTPGFTGQKNMLAAWWDFLMTKRENARPAQPLPLVKTDLATLPLGQDVMVWLGHSSWYLQLAGKRILIDPVFSDYAAPFSFINKAFPGDYPWRAEGMPEIDLLIISHDHYDHLDYATIRALLPKIKRVITPLGVGSHLRYWGMDGALITEADWQQAVPASDELTVHVLPARHFSGRGLKRNQTLWASFLFVTRQQKIYYSGDSGYGPHFKAIGDEFGPVDLAIMENGQYDQDWKYIHMMPDETAQAADDLRARAVLPGHAGRFVLAKHSWDEPYQRLAAASEGRAWRLLTPVQGEPVWVADKTQSFNAWWR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0008270 Binding to a zinc ion (Zn).
GO:0070290 Catalysis of the reaction: an N-acyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine (NAPE) + H2O = an N-acylethanolamine (NAE) + a 1,2-diacyl-sn-glycero-3-phosphate + H+.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
4	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
20	366	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
104	360	Gene3D	G3DSA:3.60.15.10	-
104	360	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
120	314	Pfam	PF12706	Beta-lactamase superfamily domain
120	314	InterPro	IPR001279	Metallo-beta-lactamase
7	29	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	26	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	19	Phobius	SIGNAL_PEPTIDE	Signal peptide region
39	356	PANTHER	PTHR15032	N-ACYL-PHOSPHATIDYLETHANOLAMINE-HYDROLYZING PHOSPHOLIPASE D
108	314	SMART	SM00849	Lactamase_B_5a
108	314	InterPro	IPR001279	Metallo-beta-lactamase
105	351	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
105	351	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
15	19	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	19	SignalP_EUK	SignalP-TM	SignalP-TM
5	362	PIRSF	PIRSF038896	NAPE-PLD
5	362	InterPro	IPR024884	N-acyl-phosphatidylethanolamine-hydrolysing phospholipase D
1	31	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM

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 #2

0.408

Likely same site as P2Rank 1 2.7 Å 12 shared residues 92% 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

0.813

Likely same site as FPocket 2 2.7 Å 12 shared residues 92% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.103

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Surrounding area

Site 3 P2Rank #3

0.083

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Surrounding area

Site 4 P2Rank #4

0.018

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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

0.885

Likely same site as FPocket 17 5.8 Å 8 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.135

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Surrounding area

Site 3 P2Rank #3

0.074

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Surrounding area

Site 4 P2Rank #4

0.074

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Surrounding area

Site 5 P2Rank #5

0.013

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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_A0A0H3GPC9	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03461	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.

90 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 40 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 36 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3PE PDB via homolog 748.1 Da · LogP 12.06 · TPSA 134.4 Open detail RCSB PDB

DXC PDB via homolog Detail RCSB PDB

FEO PDB via homolog Detail RCSB PDB

O PDB via homolog Detail RCSB PDB

CHEMBL4794048 ChEMBL via homolog · pchembl 7.14 (~72.4 nM) Detail ChEMBL

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
3PE RCSB PDB	4QN9	Q6IQ20	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
DXC RCSB PDB	4QN9	Q6IQ20	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…`
FEO RCSB PDB	5KIL	F2RB80	127.7 Da LogP -0.07 TPSA 9.2	✓ Ro5	✓ Clean	`O([Fe])[Fe]`
O RCSB PDB	4JO0	F2RB80	18.0 Da LogP -0.82 TPSA 31.5	✓ Ro5	✓ Clean	`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
CHEMBL4794048 ChEMBL	Q6IQ20	7.14 ~72.4 nM	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](…`
CHEMBL4782800 ChEMBL	Q6IQ20	6.95 ~112.2 nM	379.5 Da LogP 3.07 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@@H](c3ccccc3)…`
CHEMBL4752937 ChEMBL	Q6IQ20	6.81 ~154.9 nM	443.6 Da LogP 3.97 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2cccc…`
CHEMBL4751223 ChEMBL	Q6IQ20	6.65 ~223.9 nM	379.5 Da LogP 2.90 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC2)n1`
CHEMBL4783103 ChEMBL	Q6IQ20	6.65 ~223.9 nM	395.5 Da LogP 1.87 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(O)C2)n1`
CHEMBL4759968 ChEMBL	Q6IQ20	6.63 ~234.4 nM	395.5 Da LogP 1.87 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC[C@H](O)…`
CHEMBL4760293 ChEMBL	Q6IQ20	6.60 ~251.2 nM	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@H](c…`
CHEMBL4752023 ChEMBL	Q6IQ20	6.55 ~281.8 nM	423.6 Da LogP 2.91 TPSA 70.6	✓ Ro5	✓ Clean	`CC(C)N(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2…`
CHEMBL4747615 ChEMBL	Q6IQ20	6.54 ~288.4 nM	353.5 Da LogP 2.36 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4764910 ChEMBL	Q6IQ20	6.52 ~302.0 nM	395.5 Da LogP 1.87 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC[C@@H](O…`
CHEMBL4750592 ChEMBL	Q6IQ20	6.49 ~323.6 nM	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@H](…`
CHEMBL4752088 ChEMBL	Q6IQ20	6.42 ~380.2 nM	421.5 Da LogP 2.66 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCC2Cc2ccccc2)n1`
CHEMBL4760794 ChEMBL	Q6IQ20	6.42 ~380.2 nM	421.5 Da LogP 2.84 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCC(c3ccccc3)C2…`
CHEMBL4761882 ChEMBL	Q8BH82	6.42 ~380.2 nM	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H]…`
CHEMBL4746912 ChEMBL	Q6IQ20	6.41 ~389.0 nM	429.5 Da LogP 3.53 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC(F)(F)…`
CHEMBL4750134 ChEMBL	Q6IQ20	6.39 ~407.4 nM	379.5 Da LogP 3.07 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@H](c3ccccc3)C…`
CHEMBL4795010 ChEMBL	Q6IQ20	6.37 ~426.6 nM	365.5 Da LogP 2.51 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC2)n1`
CHEMBL4764783 ChEMBL	Q6IQ20	6.31 ~489.8 nM	471.6 Da LogP 3.80 TPSA 70.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1-c1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2C…`
CHEMBL4787774 ChEMBL	Q6IQ20	6.30 ~501.2 nM	381.5 Da LogP 3.14 TPSA 61.4	✓ Ro5	✓ Clean	`CCN(CC)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4743071 ChEMBL	Q6IQ20	6.28 ~524.8 nM	485.6 Da LogP 3.74 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)CCc2c…`
CHEMBL4754918 ChEMBL	Q8BH82	6.24 ~575.4 nM	421.5 Da LogP 2.84 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCC[C@@H](c3cccc…`
CHEMBL4750396 ChEMBL	Q6IQ20	6.22 ~602.6 nM	487.6 Da LogP 3.92 TPSA 79.8	✓ Ro5	✓ Clean	`CN(CCc1ccccc1Oc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2C…`
CHEMBL4741598 ChEMBL	Q6IQ20	6.19 ~645.7 nM	393.5 Da LogP 3.29 TPSA 61.4	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCCC2)n1`
CHEMBL4756143 ChEMBL	Q6IQ20	6.19 ~645.7 nM	409.5 Da LogP 2.52 TPSA 70.6	✓ Ro5	✓ Clean	`CCN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4792394 ChEMBL	Q6IQ20	6.15 ~707.9 nM	409.5 Da LogP 2.52 TPSA 70.6	✓ Ro5	✓ Clean	`COC1CCN(c2cc(C(=O)NCC3CC3)nc(N(C)CCc3ccccc3)n2)…`
CHEMBL4764562 ChEMBL	Q6IQ20	6.13 ~741.3 nM	471.6 Da LogP 3.70 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)Cc2cc…`
CHEMBL4787757 ChEMBL	Q6IQ20	6.13 ~741.3 nM	435.6 Da LogP 3.05 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCCC2Cc2ccccc2)…`
CHEMBL4795013 ChEMBL	Q6IQ20	6.11 ~776.2 nM	425.5 Da LogP 2.14 TPSA 79.8	✓ Ro5	✓ Clean	`COc1ccccc1CCN(C)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4790197 ChEMBL	Q6IQ20	6.09 ~812.8 nM	395.5 Da LogP 2.13 TPSA 70.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4747267 ChEMBL	Q6IQ20	6.08 ~831.8 nM	413.5 Da LogP 0.89 TPSA 96.9	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4762577 ChEMBL	Q6IQ20	6.07 ~851.1 nM	339.4 Da LogP 2.34 TPSA 70.2	✓ Ro5	✓ Clean	`CNc1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4789858 ChEMBL	Q6IQ20	6.05 ~891.3 nM	409.5 Da LogP 2.44 TPSA 70.6	✓ Ro5	✓ Clean	`Cc1ccccc1CCN(C)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4795197 ChEMBL	Q6IQ20	6.04 ~912.0 nM	379.5 Da LogP 1.36 TPSA 70.6	✓ Ro5	✓ Clean	`C#CCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1`
CHEMBL4745098 ChEMBL	Q6IQ20	6.01 ~977.2 nM	430.0 Da LogP 2.79 TPSA 70.6	✓ Ro5	✓ Clean	`CN(CCc1ccccc1Cl)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1`
CHEMBL4764089 ChEMBL	Q6IQ20	6.00 ~1.0 µM	512.7 Da LogP 3.52 TPSA 73.8	1 viol.	✓ Clean	`O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)C(…`
CHEMBL4777828 ChEMBL	Q6IQ20	6.00 ~1.0 µM	383.5 Da LogP 1.72 TPSA 81.6	✓ Ro5	✓ Clean	`CN(CCO)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1`

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
ZINC102190506 ZINC	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512 ZINC	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
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[…`
ZINC1857524108 ZINC	1.000	421.5 Da LogP 2.57 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](…`
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…`
ZINC27416437 ZINC	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364 ZINC	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
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[…`
ZINC118912986 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]4C…`
ZINC118912987 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]4…`
ZINC118912988 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]4C…`
ZINC118912989 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]4…`
ZINC119071858 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]4…`
ZINC119071953 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]…`
ZINC12402838 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@@…`
ZINC12402839 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…`
ZINC1857741700 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]4…`
ZINC2160209 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]…`
ZINC253497499 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]…`
ZINC253497500 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]4…`
ZINC253507466 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…`
ZINC253507471 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…`
ZINC253507477 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…`
ZINC253610609 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@@…`
ZINC253610610 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@@…`
ZINC253610611 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@@…`
ZINC257359258 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]…`
ZINC257359260 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]…`
ZINC257359261 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]…`
ZINC32296900 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]4…`
ZINC4081642 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]4…`
ZINC4081644 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]…`
ZINC4429667 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.