Protein target profile

HT085_RS00130

amino-acid N-acetyltransferase

Genome: NZ_AP023069.1 Gene: N776_09210 E8M63_03395 argA NGK_0035 TUM19854C_00220 3D evidence: AlphaFold DB model UniProt A0AA44U8V3 UniProt A0AAQ1DTJ5 UniProt B4RNV7

Export view

Length 436

Direct ligand evidence 0 70 total records

Functional annotation 1 EC 4 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

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Structure available AlphaFold DB model Ligand evidence via structure/bioactivity 20 structural and 0 bioactivity records.

Risks to review

No major risk signal surfaced in the loaded evidence.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein. No FPocket pocket score No selected computational pocket-druggability value is available.

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 off-target: Hit

Essentiality

Essential (DEG): N

Localization

Localization: Cytoplasmic

Binding-site 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 High

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNAPDSFVAHFREAAPYIRQMRGTTLVAGIDGRLLEGGTLNKLAADIGLLSQLGIRLVLIHGAYHFLDRLAAAQGRTPHYCRGLRVTDETSLGQAQQFAGTVRSRFEAALCGSVSGFARAPSVPLVSGNFLTARPIGVIDGTDMEYAGVIRKTDTAALRFQLDAGNIVWMPPLGHSYGGKTFNLDMVQAAASVAVSLQAEKLVYLTLSDGISRPDGTLAETLSAQEAQSLAEHAASETRRLISSAVAALEGGVHRVQILNGAADGSLLQELFTRNGIGTSIAKEAFVSIRQAHSGDIPHIAALIRPLEEQGILLHRSREYLENHISEFSILEHDGNLYGCAALKTFAEADCGEIACLAVSPQAQDGGYGERLLAHIIDKARGIGISRLFALSTNTGEWFAERGFQTASEDELPETRRKDYRSNGRNPHILVRRLHR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

2.3.1.1

Gene Ontology (GO)

GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0006526 The chemical reactions and pathways resulting in the formation of arginine, 2-amino-5-(carbamimidamido)pentanoic acid.
GO:0004042 Catalysis of the reaction: L-glutamate + acetyl-CoA = N-acetyl-L-glutamate + CoA + H+.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
287	436	ProSiteProfiles	PS51186	Gcn5-related N-acetyltransferase (GNAT) domain profile.
287	436	InterPro	IPR000182	GNAT domain
1	434	Hamap	MF_01105	Amino-acid acetyltransferase [argA].
1	434	InterPro	IPR010167	Amino-acid N-acetyltransferase
26	260	Pfam	PF00696	Amino acid kinase family
26	260	InterPro	IPR001048	Aspartate/glutamate/uridylate kinase
7	281	CDD	cd04237	AAK_NAGS-ABP
7	281	InterPro	IPR033719	N-acetylglutamate synthase, kinase-like domain
287	436	Gene3D	G3DSA:3.40.630.30	-
6	283	SUPERFAMILY	SSF53633	Carbamate kinase-like
6	283	InterPro	IPR036393	Acetylglutamate kinase-like superfamily
7	434	NCBIfam	TIGR01890	amino-acid N-acetyltransferase
7	434	InterPro	IPR010167	Amino-acid N-acetyltransferase
1	434	PIRSF	PIRSF000423	ArgA
287	411	SUPERFAMILY	SSF55729	Acyl-CoA N-acyltransferases (Nat)
287	411	InterPro	IPR016181	Acyl-CoA N-acyltransferase
317	391	Pfam	PF00583	Acetyltransferase (GNAT) family
317	391	InterPro	IPR000182	GNAT domain
5	286	Gene3D	G3DSA:3.40.1160.10	-
5	286	InterPro	IPR036393	Acetylglutamate kinase-like superfamily
330	389	CDD	cd04301	NAT_SF
242	434	PANTHER	PTHR30602	AMINO-ACID ACETYLTRANSFERASE
242	434	InterPro	IPR010167	Amino-acid N-acetyltransferase

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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.

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 #11

0.744

Likely same site as P2Rank 5 2.3 Å 8 shared residues 100% of smaller site

Show in viewer

Surrounding area

Site 2 FPocket #13

0.399

Show in viewer

Surrounding area

Site 3 FPocket #1

0.315

Likely same site as P2Rank 2 1.8 Å 16 shared residues 89% of smaller site

Show in viewer

Surrounding area

Site 4 FPocket #7

0.286

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.778

Show in viewer

Surrounding area

Site 2 P2Rank #2

0.705

Likely same site as FPocket 1 1.8 Å 16 shared residues 89% of smaller site

Show in viewer

Surrounding area

Site 3 P2Rank #3

0.585

Show in viewer

Surrounding area

Site 4 P2Rank #4

0.216

Show in viewer

Surrounding area

Site 5 P2Rank #5

0.047

Likely same site as FPocket 11 2.3 Å 8 shared residues 100% of smaller site

Show in viewer

Surrounding area

All structural evidence 0 experimental · 1 predicted

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 HT085_RS00130	AlphaFold DB	—	—	full sequence	—	Viewing

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.

70 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 20 records from similar proteins

Structural ligands 20 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

14N PDB via homolog 220.3 Da · LogP 1.14 · TPSA 43.8 Open detail RCSB PDB

5RN PDB via homolog Detail RCSB PDB

97Q PDB via homolog Detail RCSB PDB

97T PDB via homolog Detail RCSB PDB

97W 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
14N RCSB PDB	7NLT	P9WQ01	220.3 Da LogP 1.14 TPSA 43.8	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccc(cc2)C(=O)O`
5RN RCSB PDB	7NLU	P9WQ01	159.2 Da LogP 2.37 TPSA 32.9	✓ Ro5	✓ Clean	`CC(=O)c1c[nH]c2c1cccc2`
97Q RCSB PDB	7NNB	P9WQ01	281.2 Da LogP 3.98 TPSA 33.1	✓ Ro5	✓ Clean	`c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)O`
97T RCSB PDB	7NLQ	P9WQ01	161.2 Da LogP 2.05 TPSA 46.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccno2)O`
97W RCSB PDB	7NLX	P9WQ01	213.2 Da LogP 2.96 TPSA 33.1	✓ Ro5	✓ Clean	`c1cc2c(ccnc2cc1C(F)(F)F)O`
98K RCSB PDB	7NLY	P9WQ01	152.6 Da LogP 2.22 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)Cl`
98Q RCSB PDB	7NLZ	P9WQ01	215.2 Da LogP 3.20 TPSA 25.0	✓ Ro5	✓ Clean	`COc1cc2cc[nH]c2cc1C(F)(F)F`
98T RCSB PDB	7NLS	P9WQ01	278.0 Da LogP 1.78 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(c(c1)I)O`
98W RCSB PDB	7NN7	P9WQ01	210.2 Da LogP 0.97 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(cc(c1)O)C(=O)OC`
98Z RCSB PDB	7NN8	P9WQ01	142.2 Da LogP 2.04 TPSA 39.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C#N`
9EQ RCSB PDB	7NM0	P9WQ01	152.1 Da LogP 1.30 TPSA 57.5	✓ Ro5	✓ Clean	`CC(=O)c1c(cccc1O)O`
CAD RCSB PDB	5YGE	O33289	138.0 Da LogP 0.11 TPSA 37.3	✓ Ro5	✓ Clean	`C[As](=O)(C)O`
GGB RCSB PDB	7NLP	P9WQ01	176.2 Da LogP -1.80 TPSA 134.5	✓ Ro5	✓ Clean	`[H]/N=C(\N)/NOCC[C@@H](C(=O)O)N`
MLI RCSB PDB	3ZZH	Q01217	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NHE RCSB PDB	7NLO	P9WQ01	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
NLG RCSB PDB	3B8G	Q5FAK7	189.2 Da LogP -0.56 TPSA 103.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCC(=O)O)C(=O)O`
NLQ RCSB PDB	6ADD	O33289	188.2 Da LogP -1.16 TPSA 109.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCC(=O)N)C(=O)O`
PIY RCSB PDB	7NLR	P9WQ01	144.2 Da LogP 2.08 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]ccn2`
UOK RCSB PDB	7NLW	P9WQ01	186.2 Da LogP 2.24 TPSA 48.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(c[nH]2)CC#N`
X2W RCSB PDB	4USJ	Q9SCL7	269.1 Da LogP -1.01 TPSA 150.2	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O`

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

No ChEMBL bioactivity data found for this exact protein.

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

No ChEMBL hits found through similar proteins.

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
ZINC158905 ZINC	1.000	220.3 Da LogP 1.14 TPSA 43.8	✓ Ro5	✓ Clean	`CN1CCN(c2ccc(C(=O)O)cc2)CC1`
ZINC1710230 ZINC	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC2548331 ZINC	1.000	278.0 Da LogP 1.78 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(O)c(I)c1`
ZINC32327 ZINC	1.000	210.2 Da LogP 0.97 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(O)cc(C(=O)OC)c1`
ZINC34503706 ZINC	1.000	215.2 Da LogP 3.20 TPSA 25.0	✓ Ro5	✓ Clean	`COc1cc2cc[nH]c2cc1C(F)(F)F`
ZINC8830538 ZINC	1.000	281.2 Da LogP 3.98 TPSA 33.1	✓ Ro5	✓ Clean	`Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12`
ZINC89202735 ZINC	0.913	220.3 Da LogP 3.74 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1`
ZINC12370640 ZINC	0.862	234.3 Da LogP 1.53 TPSA 43.8	✓ Ro5	✓ Clean	`CN1CCCN(c2ccc(C(=O)O)cc2)CC1`
ZINC1532510 ZINC	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC1532511 ZINC	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC1532512 ZINC	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O…`
ZINC1532513 ZINC	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC56412 ZINC	0.800	252.2 Da LogP 1.05 TPSA 78.9	✓ Ro5	✓ Clean	`COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1`
ZINC2504638 ZINC	0.793	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=…`
ZINC4534089 ZINC	0.793	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O…`
ZINC4534090 ZINC	0.793	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O…`
ZINC4534091 ZINC	0.793	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC2004372 ZINC	0.786	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153 ZINC	0.786	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC169847 ZINC	0.759	218.3 Da LogP 1.64 TPSA 23.6	✓ Ro5	✓ Clean	`CC(=O)c1ccc(N2CCN(C)CC2)cc1`
ZINC15923743 ZINC	0.743	227.2 Da LogP 3.27 TPSA 33.1	✓ Ro5	✓ Clean	`Cc1cccc2c(O)cc(C(F)(F)F)nc12`
ZINC2560824 ZINC	0.733	260.2 Da LogP -1.05 TPSA 132.8	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC82264502 ZINC	0.733	219.3 Da LogP 0.54 TPSA 49.6	✓ Ro5	✓ Clean	`CN1CCN(c2ccc(C(N)=O)cc2)CC1`
ZINC8700304 ZINC	0.733	278.0 Da LogP 1.78 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(I)c(O)c1`
ZINC51951733 ZINC	0.731	278.0 Da LogP 1.78 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1cc(O)cc(I)c1`
ZINC58123315 ZINC	0.731	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC58123320 ZINC	0.731	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O…`
ZINC58123326 ZINC	0.731	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=…`
ZINC65336911 ZINC	0.731	231.0 Da LogP 1.94 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1cc(O)cc(Br)c1`
ZINC71789975 ZINC	0.727	215.0 Da LogP 2.36 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)c1c(O)cccc1Br`
ZINC156144 ZINC	0.714	231.1 Da LogP 3.10 TPSA 33.1	✓ Ro5	✓ Clean	`Oc1cc(C(F)(F)F)nc2c(F)cccc12`
ZINC20079899 ZINC	0.714	282.3 Da LogP 2.71 TPSA 43.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(N2CCN(c3ccccc3)CC2)cc1`
ZINC163194744 ZINC	0.707	214.3 Da LogP 3.02 TPSA 48.8	✓ Ro5	✓ Clean	`CCCOc1ccc2[nH]cc(CC#N)c2c1`
ZINC1530296 ZINC	0.704	247.2 Da LogP -0.71 TPSA 141.0	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC44185391 ZINC	0.704	208.3 Da LogP 2.48 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1cc(O)cc(C(C)(C)C)c1`
ZINC2457232 ZINC	0.700	248.3 Da LogP 1.05 TPSA 60.9	✓ Ro5	✓ Clean	`CC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1`
ZINC97437871 ZINC	0.696	262.0 Da LogP 2.20 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)c1c(O)cccc1I`
ZINC135889580 ZINC	0.694	295.2 Da LogP 3.76 TPSA 33.1	✓ Ro5	✓ Clean	`OCc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12`
ZINC157271 ZINC	0.694	247.6 Da LogP 3.61 TPSA 33.1	✓ Ro5	✓ Clean	`Oc1cc(C(F)(F)F)nc2c(Cl)cccc12`
ZINC161361 ZINC	0.694	292.1 Da LogP 3.72 TPSA 33.1	✓ Ro5	✓ Clean	`Oc1cc(C(F)(F)F)nc2c(Br)cccc12`
ZINC34620790 ZINC	0.694	339.1 Da LogP 3.56 TPSA 33.1	✓ Ro5	✓ Clean	`Oc1cc(C(F)(F)F)nc2c(I)cccc12`
ZINC13529664 ZINC	0.692	320.3 Da LogP -1.08 TPSA 190.3	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=…`
ZINC2572074 ZINC	0.690	203.2 Da LogP -0.47 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(C)=O`
ZINC56960616 ZINC	0.690	203.2 Da LogP -0.47 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(C)=O`
ZINC1384102 ZINC	0.688	234.3 Da LogP 1.22 TPSA 32.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(N2CCN(C)CC2)cc1`
ZINC2540734 ZINC	0.688	263.3 Da LogP 0.56 TPSA 103.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CS[C@H](C)CCC(=O)O)C(=O)O`
ZINC32089653 ZINC	0.688	232.3 Da LogP 2.03 TPSA 23.6	✓ Ro5	✓ Clean	`CCC(=O)c1ccc(N2CCN(C)CC2)cc1`
ZINC83263397 ZINC	0.688	263.3 Da LogP 0.56 TPSA 103.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CS[C@@H](C)CCC(=O)O)C(=O)O`
ZINC2149531 ZINC	0.686	299.6 Da LogP 4.93 TPSA 12.9	✓ Ro5	✓ Clean	`FC(F)(F)c1cc(Cl)c2cccc(C(F)(F)F)c2n1`
ZINC32099772 ZINC	0.686	279.2 Da LogP 4.58 TPSA 12.9	✓ Ro5	✓ Clean	`Cc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12`

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.