KpKP13 Protein target profile

Long-chain-fatty-acid--CoA ligase

Accession: KP13_31515

Gene: fadD AHE43908.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRT5

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Length 572

Pocket druggability (P2Rank · AlphaFold DB model) 0.808

Direct ligand evidence 0 62 total records

Functional annotation 0 EC 0 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.81. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 12 structural and 0 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 (%): 42.0 Lower values reduce human off-target concern.
Human E-value: 2.88e-07
Gut microbiome similarity: 5.3% 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.

Structure confidence

ColabFold pLDDT: 92.03 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.808

Structure A0A0H3GRT5

Pocket Pocket 1

Druggability (FPocket) 0.217

Structure A0A0H3GRT5

Pocket Pocket 27

ColabFold model

P2Rank 0.982 · Pocket 1

FPocket 0.624 · Pocket 31

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 253 / 4744 genomes with a hit

Prevalence 5.3%

Sequence

Primary amino-acid sequence viewer.

MTTNNYFRGDAVKKVWLNRYPADVPAEINPDRYQSLVELFEHATTRYADQPAFINMGEVMTYRKLEERSRAFAAYLQEGLGLQKGDRVALMMPNLLQYPVALFGILRAGMIVVNVNPLYTPRELEHQLNDSGAAAIVIVSNFAHTLEKVVAKTQVQHVILTRMGDQLSTAKGTLVNFVVKYIKRLVPKYHLPDAISFRSALQHGYRMQYVKPEIVAEDLAFLQYTGGTTGVAKGAMLTHRNMLANLEQVNATYGPLLHRGKEFVVTALPLYHIFALTMNCLLFIELGGQNLLITNPRDIPGLVKELAKYPFTAMTGVNTLFNALLNNKEFQQLDFSSLHLSAGGGMPVQQAVAERWVKLTGQYLLEGYGLTECSPLVSVNPHDIDYHSGSIGLPVPSTEAKLVDDDDNEVAPGQPGELCIKGPQVMLGYWQRPDATDEIIKDGWLHTGDIAVMDEEGFLRIVDRKKDMILVSGFNVYPNEIEDVVMQHSGVLEVAAIGVPSGSSGEAVKIFVVKKDAALTEEALITFCRRHLTGYKVPKLVEFRDELPKSNVGKILRRELRDEARAKVDNKG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

Subcellular localization

Localization: Cytoplasmic

No GO or EC annotations are currently loaded for this protein.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
467	569	Gene3D	G3DSA:3.30.300.30	-
467	569	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
466	567	FunFam	G3DSA:3.30.300.30:FF:000006	Long-chain-fatty-acid--CoA ligase FadD
22	466	Gene3D	G3DSA:3.40.50.12780	-
22	466	InterPro	IPR042099	ANL, N-terminal domain
21	466	FunFam	G3DSA:3.40.50.12780:FF:000003	Long-chain-fatty-acid--CoA ligase FadD
222	233	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
222	233	InterPro	IPR020845	AMP-binding, conserved site
36	561	CDD	cd05936	FC-FACS_FadD_like
480	554	Pfam	PF13193	AMP-binding enzyme C-terminal domain
480	554	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain
28	566	PANTHER	PTHR43767	LONG-CHAIN-FATTY-ACID--COA LIGASE
40	471	Pfam	PF00501	AMP-binding enzyme
40	471	InterPro	IPR000873	AMP-dependent synthetase/ligase domain
22	566	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like

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 · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.808

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Surrounding area

Pocket 2 P2Rank #2

0.249

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Surrounding area

Pocket 3 P2Rank #3

0.223

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Surrounding area

Pocket 4 P2Rank #4

0.078

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Surrounding area

Pocket 5 P2Rank #5

0.044

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #27

0.217

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.982

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Surrounding area

Pocket 2 P2Rank #2

0.485

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Surrounding area

Pocket 3 P2Rank #3

0.042

Likely same site as FPocket 31 1.5 Å 13 shared residues 93% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.027

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Surrounding area

Pocket 5 P2Rank #5

0.021

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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_A0A0H3GRT5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_31515	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.

62 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 12 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3SK PDB via homolog 136.2 Da · LogP 1.69 · TPSA 37.3 Open detail RCSB PDB

3U4 PDB via homolog Detail RCSB PDB

3UK PDB via homolog Detail RCSB PDB

4MA PDB via homolog Detail RCSB PDB

4UU 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
3SK RCSB PDB	4RLQ	Q93TK0	136.2 Da LogP 1.69 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)O`
3U4 RCSB PDB	4RM2	Q93TK0	140.1 Da LogP 1.52 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)F`
3UK RCSB PDB	4WV3	F3Y661	466.3 Da LogP -0.42 TPSA 218.2	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([…`
4MA RCSB PDB	4RLF	Q93TK0	136.2 Da LogP 1.69 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)O`
4UU RCSB PDB	5BST	O24146	493.4 Da LogP -0.30 TPSA 209.2	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
4UV RCSB PDB	5BSU	O24146	507.4 Da LogP -1.12 TPSA 226.3	2 viol.	Alert	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
4UW RCSB PDB	5BSV	O24146	523.4 Da LogP -0.33 TPSA 218.4	2 viol.	✓ Clean	`COC1=CC(=CCC1=O)/C=C/C(=O)OP(=O)(O)OC[C@@H]2[C@…`
AYL RCSB PDB	3NI2	Q941M3	481.4 Da LogP 0.50 TPSA 195.3	1 viol.	✓ Clean	`c1cc(ccc1CCCO[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C…`
BEZ RCSB PDB	4EAT	Q93TK0	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
FOA RCSB PDB	4RM3	Q93TK0	112.1 Da LogP 0.98 TPSA 50.4	✓ Ro5	✓ Clean	`c1cc(oc1)C(=O)O`
JSA RCSB PDB	5ZRN	P9WQ37	530.6 Da LogP 1.12 TPSA 194.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]…`
MLI RCSB PDB	3R44	P9WQ37	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=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
ZINC2565512 ZINC	0.895	212.2 Da LogP 3.36 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC3269660 ZINC	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2504355 ZINC	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC66672 ZINC	0.750	240.3 Da LogP 2.92 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)c1ccccc1C(=O)O`
ZINC100251304 ZINC	0.739	240.3 Da LogP 4.11 TPSA 62.0	✓ Ro5	Alert	`Cc1ccc(/N=N\c2ccc(C(=O)O)cc2)cc1`
ZINC1601396 ZINC	0.739	228.2 Da LogP 3.49 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC1667194 ZINC	0.739	254.3 Da LogP 4.02 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(C(C)(C)c2ccc(C(=O)O)cc2)cc1`
ZINC197528838 ZINC	0.739	226.3 Da LogP 3.28 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC4742441 ZINC	0.739	240.3 Da LogP 4.11 TPSA 62.0	✓ Ro5	Alert	`Cc1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC31539924 ZINC	0.729	494.4 Da LogP -0.74 TPSA 218.2	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O…`
ZINC1593172 ZINC	0.708	276.3 Da LogP 2.53 TPSA 71.4	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC1672966 ZINC	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC134079 ZINC	0.684	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1590056 ZINC	0.684	238.3 Da LogP 3.37 TPSA 34.1	✓ Ro5	Alert	`Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1`
ZINC3147211 ZINC	0.684	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC34057267 ZINC	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC12360002 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC1596373 ZINC	0.682	210.3 Da LogP 3.53 TPSA 17.1	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)c1ccccc1C`
ZINC16546165 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC1705669 ZINC	0.682	238.3 Da LogP 3.37 TPSA 34.1	✓ Ro5	Alert	`Cc1ccccc1C(=O)C(=O)c1ccccc1C`
ZINC1847557 ZINC	0.682	218.2 Da LogP 3.20 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1F)c1ccccc1F`
ZINC28713881 ZINC	0.682	246.2 Da LogP 3.03 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1F)c1ccccc1F`
ZINC31977053 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.682	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC2580772 ZINC	0.680	212.2 Da LogP 3.36 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccccc1-c1ccccc1C(=O)O`
ZINC397456 ZINC	0.680	270.3 Da LogP 3.34 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1`
ZINC4299204 ZINC	0.680	216.2 Da LogP 3.19 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1F`
ZINC13518964 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167 ZINC	0.672	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC1713131 ZINC	0.667	270.3 Da LogP 3.37 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)O)c1-c1c(C)cccc1C(=O)O`
ZINC221605357 ZINC	0.667	332.4 Da LogP 4.73 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)c1`
ZINC4204244 ZINC	0.667	226.3 Da LogP 3.67 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1cc(C)cc(-c2ccc(C(=O)O)cc2)c1`

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.

Cross-references

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

Sequence

UniProt A0A0H3GRT5