Protein target profile

HT085_RS00295

MarR family adhesin repressor NadR

Genome: NZ_AP023069.1 Gene: NGO_0058 VT05_02083 WHOF_00059 E8M63_11555 WHOF_01986 hpcR ESCNG_350004 farR NGK_0082 nadR marR1 TUM19854C_00490 ohrR 3D evidence: AlphaFold DB model UniProt P0DPR8 UniProt Q5FAG4 UniProt A0A1D3GS94 UniProt B4RP04

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Length 146

Direct ligand evidence 0 63 total records

Functional annotation 0 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 13 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): Y

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 Medium

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MPTQSKHASINIGLIQAREALMTQFRPILNQANITDQQWRIIRLLAENGTLDFQDLANQACILRPSLTGILTRLEKAGLVVRLKPSNDQRRVYLKLTSEGEKLYEEIGEEVDERYDAIEEVLGREKMLLLKDLLAELAKIEDALNS

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0045892 Any process that stops, prevents, or reduces the frequency, rate or extent of cellular DNA-templated transcription.
GO:0006950 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 a disturbance in organismal or cellular homeostasis, usually, but not necessarily, exogenous (e.g. temperature, humidity, ionizing radiation).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
130	146	Coils	Coil	Coil
27	127	SMART	SM00347	marrlong4
27	127	InterPro	IPR000835	MarR-type HTH domain
7	139	ProSiteProfiles	PS50995	MarR-type HTH domain profile.
7	139	InterPro	IPR000835	MarR-type HTH domain
34	92	Pfam	PF01047	MarR family
34	92	InterPro	IPR000835	MarR-type HTH domain
13	139	PANTHER	PTHR33164	TRANSCRIPTIONAL REGULATOR, MARR FAMILY
13	139	InterPro	IPR039422	Transcription regulators MarR/SlyA-like
68	83	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
68	83	InterPro	IPR000835	MarR-type HTH domain
87	103	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
87	103	InterPro	IPR000835	MarR-type HTH domain
66	100	ProSitePatterns	PS01117	MarR-type HTH domain signature.
66	100	InterPro	IPR023187	Transcriptional regulator MarR-type, conserved site
1	146	Gene3D	G3DSA:1.10.10.10	-
1	146	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
4	135	FunFam	G3DSA:1.10.10.10:FF:000301	Homoprotocatechuate degradation operon regulator HpaR
9	137	NCBIfam	TIGR02337	homoprotocatechuate degradation operon regulator, HpaR
9	137	InterPro	IPR012712	HTH-type transcriptional regulator HpaR/FarR
10	141	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
10	141	InterPro	IPR036390	Winged helix DNA-binding domain 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

0.607

Likely same site as P2Rank 1 3.2 Å 9 shared residues 90% of smaller site

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Surrounding area

Site 2 FPocket #2

0.436

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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

0.153

Likely same site as FPocket 1 3.2 Å 9 shared residues 90% 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_RS00295	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.

63 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 13 records from similar proteins

Structural ligands 13 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3IB PDB via homolog 203.2 Da · LogP 2.58 · TPSA 53.1 Open detail RCSB PDB

4HP PDB via homolog Detail RCSB PDB

BEZ PDB via homolog Detail RCSB PDB

CAQ PDB via homolog Detail RCSB PDB

CFA 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
3IB RCSB PDB	7KIG	C5CSP2	203.2 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCCC(=O)O`
4HP RCSB PDB	5AIP	Q7DD70	152.1 Da LogP 1.02 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1CC(=O)O)O`
BEZ RCSB PDB	7KFS	C5CSP2	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
CAQ RCSB PDB	7KK0	C5CSP2	110.1 Da LogP 1.10 TPSA 40.5	✓ Ro5	Alert	`c1ccc(c(c1)O)O`
CFA RCSB PDB	7KKI	C5CSP2	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)OCC(=O)O`
HID RCSB PDB	7KKC	C5CSP2	191.2 Da LogP 1.50 TPSA 73.3	✓ Ro5	✓ Clean	`c1cc2c(cc1O)c(c[nH]2)CC(=O)O`
IAC RCSB PDB	7KFO	C5CSP2	175.2 Da LogP 1.79 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)O`
ICO RCSB PDB	7KFQ	C5CSP2	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C(=O)O`
IOP RCSB PDB	7KH3	C5CSP2	189.2 Da LogP 2.19 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCC(=O)O`
KAN RCSB PDB	4EM0	Q6GEG9	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@…`
SAL RCSB PDB	7KJL	C5CSP2	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
WCA RCSB PDB	6C28	Q6N8V9	913.7 Da LogP 0.08 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
WOM RCSB PDB	7KJQ	C5CSP2	241.5 Da LogP 2.32 TPSA 76.2	✓ Ro5	✓ Clean	`c1(c(c(nc(c1Cl)Cl)C(=O)O)Cl)N`

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
ZINC1237662 ZINC	1.000	241.5 Da LogP 2.32 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl`
ZINC17654095 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@…`
ZINC1857793042 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC239203289 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3…`
ZINC239203290 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3…`
ZINC239203291 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3…`
ZINC239203292 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3…`
ZINC242649355 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC242649358 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC242649360 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC242649362 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC245224172 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H…`
ZINC245224173 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H…`
ZINC245224174 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H…`
ZINC245224175 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H…`
ZINC43470138 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H…`
ZINC57143 ZINC	1.000	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1Cl`
ZINC57378 ZINC	1.000	203.2 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCc1c[nH]c2ccccc12`
ZINC8101132 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]3O…`
ZINC8101133 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]3O…`
ZINC8101134 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3O[…`
ZINC8101135 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3O[…`
ZINC8214590 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC8217403 ZINC	1.000	484.5 Da LogP -7.29 TPSA 282.6	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC2566960 ZINC	0.909	231.3 Da LogP 3.36 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCc1c[nH]c2ccccc12`
ZINC37632578 ZINC	0.909	217.3 Da LogP 2.97 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCc1c[nH]c2ccccc12`
ZINC37632580 ZINC	0.909	245.3 Da LogP 3.75 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCCc1c[nH]c2ccccc12`
ZINC256001609 ZINC	0.878	483.5 Da LogP -7.33 TPSA 288.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](…`
ZINC256001610 ZINC	0.878	483.5 Da LogP -7.33 TPSA 288.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](…`
ZINC256001611 ZINC	0.878	483.5 Da LogP -7.33 TPSA 288.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](…`
ZINC256001612 ZINC	0.878	483.5 Da LogP -7.33 TPSA 288.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](…`
ZINC53132258 ZINC	0.878	483.5 Da LogP -7.33 TPSA 288.4	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC77301567 ZINC	0.878	483.5 Da LogP -7.33 TPSA 288.4	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O…`
ZINC32222424 ZINC	0.864	228.2 Da LogP 2.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)Cc1ccc(-c2ccc(O)cc2)cc1`
ZINC118075337 ZINC	0.788	347.6 Da LogP 4.90 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(O)COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl`
ZINC239165118 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](…`
ZINC239165119 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](…`
ZINC239165120 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](…`
ZINC60184590 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC70680696 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H…`
ZINC76945729 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](N)C[C@H](N)[C@@H]…`
ZINC8101191 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@@H…`
ZINC8101192 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[…`
ZINC8101193 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@…`
ZINC8101194 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3O[C…`
ZINC8214692 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC8551162 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@…`
ZINC8551163 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@H]1O[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@…`
ZINC8551164 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@…`
ZINC8551165 ZINC	0.773	467.5 Da LogP -6.30 TPSA 268.2	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[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.