KpKP13 Protein target profile

Naphthoate synthase

Accession: KP13_00975

Gene: AHE43495.1 menB 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GR41

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Length 285

Pocket druggability (P2Rank · AlphaFold DB model) 0.783

Direct ligand evidence 0 72 total records

Functional annotation 1 EC 4 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.78, FPocket 0.94). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.94. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.78. 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: Hit
Human identity (%): 34.783 Lower values reduce human off-target concern.
Human E-value: 2.5e-17
Gut microbiome similarity: 16.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 89.928 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 98.16 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) 0.783

Structure A0A0H3GR41

Pocket Pocket 1

Druggability (FPocket) 0.936

Structure A0A0H3GR41

Pocket Pocket 1

ColabFold model

P2Rank 0.825 · Pocket 1

FPocket 0.601 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 784 / 4744 genomes with a hit

Prevalence 16.5%

Sequence

Primary amino-acid sequence viewer.

MISLDEAMLYAPVEWHDCSEGYTDIRYHKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIVLTGEGEKAFCAGGDQKVRGDYGGYQDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAAENAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAQQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNP

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

4.1.3.36

Gene Ontology (GO)

GO:0009234 The chemical reactions and pathways resulting in the formation of any of the menaquinones. Structurally, menaquinones consist of a methylated naphthoquinone ring structure and side chains composed of a variable number of unsaturated isoprenoid residues. Menaquinones that have vitamin K activity and are known as vitamin K2.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0008935 Catalysis of the reaction: 2-succinylbenzoyl-CoA + H+ = 1,4-dihydroxy-2-naphthoyl-CoA + H2O.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
223	273	Gene3D	G3DSA:1.10.12.10	-
223	273	InterPro	IPR014748	Enoyl-CoA hydratase, C-terminal
123	143	ProSitePatterns	PS00166	Enoyl-CoA hydratase/isomerase signature.
123	143	InterPro	IPR018376	Enoyl-CoA hydratase/isomerase, conserved site
10	285	PANTHER	PTHR43113	NUCLEOSIDE-DIPHOSPHATE-SUGAR EPIMERASE
22	281	NCBIfam	TIGR01929	1,4-dihydroxy-2-naphthoyl-CoA synthase
22	281	InterPro	IPR010198	1,4-Dihydroxy-2-naphthoyl-CoA synthase, MenB
25	221	CDD	cd06558	crotonase-like
15	284	Hamap	MF_01934	1,4-dihydroxy-2-naphthoyl-CoA synthase [menB].
15	284	InterPro	IPR010198	1,4-Dihydroxy-2-naphthoyl-CoA synthase, MenB
223	259	FunFam	G3DSA:1.10.12.10:FF:000002	1,4-dihydroxy-2-naphthoyl-CoA synthase
7	222	FunFam	G3DSA:3.90.226.10:FF:000003	1,4-dihydroxy-2-naphthoyl-CoA synthase
31	279	Pfam	PF00378	Enoyl-CoA hydratase/isomerase
31	279	InterPro	IPR001753	Enoyl-CoA hydratase/isomerase
16	280	SUPERFAMILY	SSF52096	ClpP/crotonase
16	280	InterPro	IPR029045	ClpP/crotonase-like domain superfamily
1	222	Gene3D	G3DSA:3.90.226.10	-

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

0.783

Likely same site as FPocket 1 5.1 Å 17 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.021

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Surrounding area

Pocket 3 P2Rank #3

0.017

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Surrounding area

Pocket 4 P2Rank #4

0.015

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Surrounding area

Pocket 5 P2Rank #5

0.005

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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 #1

0.936 Unusual size

Likely same site as P2Rank 1 5.1 Å 17 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #14

0.244

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Surrounding area

Residue sets

UniProt: Binding site:129-133 in other chain

UniProt: Binding site:154-156

UniProt: Binding site:155-155 in other chain

UniProt: Binding site:161-161 in other chain

UniProt: Binding site:258-258

UniProt: Binding site:273-273

UniProt: Binding site:45-45 in other chain

UniProt: Binding site:84-88 in other chain

UniProt: Binding site:97-97 in other chain

UniProt: Site:258-258 Important for catalysis

UniProt: Site:97-97 Important for catalysis

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.825

Likely same site as FPocket 1 3.7 Å 20 shared residues 95% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.08

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Surrounding area

Pocket 3 P2Rank #3

0.018

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Surrounding area

Pocket 4 P2Rank #4

0.01

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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 #1

0.601 Unusual size

Likely same site as P2Rank 1 3.7 Å 20 shared residues 95% of smaller site

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Surrounding area

Pocket 2 FPocket #9

0.235

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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_A0A0H3GR41	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00975	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.

72 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 22 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 10 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1HA PDB via homolog 937.7 Da · LogP 0.84 · TPSA 383.9 Open detail RCSB PDB

2NE PDB via homolog Detail RCSB PDB

BTB PDB via homolog Detail RCSB PDB

CAA PDB via homolog Detail RCSB PDB

CO8 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
1HA RCSB PDB	4I42	P0ABU0	937.7 Da LogP 0.84 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
2NE RCSB PDB	4I4Z	P73495	887.6 Da LogP -0.32 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
BTB RCSB PDB	4I42	P0ABU0	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
CAA RCSB PDB	1Q51	P9WNP5	851.6 Da LogP -1.36 TPSA 380.7	3 viol.	✓ Clean	`CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
CO8 RCSB PDB	2DUB	P14604	893.7 Da LogP 1.03 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
COO RCSB PDB	2HW5	P30084	835.6 Da LogP -0.76 TPSA 363.6	3 viol.	✓ Clean	`CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@@](…`
DAK RCSB PDB	1EY3	P14604	940.8 Da LogP 0.44 TPSA 366.9	3 viol.	Alert	`CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([…`
EP1 RCSB PDB	1RJN	P9WNP5	252.3 Da LogP -1.13 TPSA 81.1	✓ Ro5	✓ Clean	`C1CN(CCN1CCCS(=O)(=O)O)CCO`
HXC RCSB PDB	1MJ3	P14604	865.7 Da LogP 0.25 TPSA 363.6	3 viol.	✓ Clean	`CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@…`
MLI RCSB PDB	3T89	P0ABU0	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
S0N RCSB PDB	3T88	P0ABU0	954.7 Da LogP -1.12 TPSA 430.0	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](…`
SIN RCSB PDB	4ELW	P0ABU0	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL2024344 ChEMBL	P9WNP5	7.31 ~49.0 nM	1012.6 Da LogP 1.17 TPSA 400.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3…`
CHEMBL2024338 ChEMBL	P9WNP5	7.01 ~97.7 nM	978.2 Da LogP 0.52 TPSA 400.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3…`
CHEMBL2024339 ChEMBL	P9WNP5	6.87 ~134.9 nM	1022.6 Da LogP 0.63 TPSA 400.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3…`
CHEMBL2024341 ChEMBL	P9WNP5	6.81 ~154.9 nM	988.7 Da LogP -0.23 TPSA 444.1	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3…`
DWT ChEMBL	P30084	6.74 ~182.0 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL2024337 ChEMBL	P9WNP5	6.69 ~204.2 nM	961.7 Da LogP 0.00 TPSA 400.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3…`
CHEMBL2024335 ChEMBL	P9WNP5	6.46 ~346.7 nM	978.2 Da LogP 0.52 TPSA 400.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3…`
CHEMBL2024340 ChEMBL	P9WNP5	6.38 ~416.9 nM	1069.6 Da LogP 0.47 TPSA 400.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3…`
CHEMBL2024265 ChEMBL	P9WNP5	—	345.8 Da LogP 3.96 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C(=O)c1ccc(Cl)cc1)C(N[C@@H](C)c1ccccc1)C(=O)O`
CHEMBL2024334 ChEMBL	P9WNP5	—	333.8 Da LogP 3.72 TPSA 66.4	✓ Ro5	✓ Clean	`[2H]C([2H])(C(=O)c1ccccc1Cl)C(N[C@@H](C)c1ccccc…`

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
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC19370281 ZINC	1.000	252.3 Da LogP -1.13 TPSA 81.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCN1CCN(CCO)CC1`
ZINC34050789 ZINC	0.885	266.4 Da LogP -0.74 TPSA 81.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCN1CCN(CCO)CC1`
ZINC19798476 ZINC	0.833	330.4 Da LogP -0.84 TPSA 115.2	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCN1CCN(CCCS(=O)(=O)O)CC1`
ZINC19203136 ZINC	0.769	238.3 Da LogP -1.52 TPSA 81.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN1CCN(CCO)CC1`
ZINC19371704 ZINC	0.731	358.5 Da LogP -0.06 TPSA 115.2	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCN1CCN(CCCCS(=O)(=O)O)CC1`
ZINC1757453 ZINC	0.679	207.3 Da LogP 0.75 TPSA 57.6	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCN1CCCCC1`
ZINC2004377 ZINC	0.655	209.3 Da LogP -0.40 TPSA 66.8	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCN1CCOCC1`
ZINC19366017 ZINC	0.643	224.3 Da LogP -1.56 TPSA 81.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CN1CCN(CCO)CC1`
ZINC38644880 ZINC	0.633	208.3 Da LogP -0.83 TPSA 69.6	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCN1CCNCC1`
ZINC1529497 ZINC	0.615	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045 ZINC	0.615	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115 ZINC	0.615	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020 ZINC	0.615	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC19364835 ZINC	0.615	302.4 Da LogP -1.62 TPSA 115.2	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1`
ZINC3860440 ZINC	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298 ZINC	0.615	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062 ZINC	0.615	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC38748 ZINC	0.610	259.7 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1`
ZINC38749 ZINC	0.610	259.7 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1`
ZINC3206804 ZINC	0.600	235.3 Da LogP 1.53 TPSA 57.6	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCN1CCCCCC1`
ZINC34616752 ZINC	0.586	210.3 Da LogP -1.60 TPSA 81.1	✓ Ro5	✓ Clean	`O=S(=O)(O)N1CCN(CCO)CC1`
ZINC2568377 ZINC	0.581	223.3 Da LogP -0.01 TPSA 66.8	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCN1CCOCC1`
ZINC1557324 ZINC	0.575	244.7 Da LogP 4.33 TPSA 17.1	✓ Ro5	✓ Clean	`C[C@@H](C(=O)c1ccc(Cl)cc1)c1ccccc1`
ZINC2031878 ZINC	0.575	244.7 Da LogP 4.33 TPSA 17.1	✓ Ro5	✓ Clean	`C[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1`
ZINC1572706 ZINC	0.563	260.2 Da LogP -1.05 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)NCCNC(=O)CCC(=O)O`
ZINC90741911 ZINC	0.563	222.3 Da LogP -0.44 TPSA 69.6	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCN1CCNCC1`
ZINC21996859 ZINC	0.561	274.7 Da LogP 3.89 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](C(=O)c1ccccc1)[C@@H](O)c1ccc(Cl)cc1`
ZINC21996863 ZINC	0.561	274.7 Da LogP 3.89 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](C(=O)c1ccccc1)[C@@H](O)c1ccc(Cl)cc1`
ZINC21996865 ZINC	0.561	274.7 Da LogP 3.89 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](C(=O)c1ccccc1)[C@H](O)c1ccc(Cl)cc1`
ZINC21996869 ZINC	0.561	274.7 Da LogP 3.89 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](C(=O)c1ccccc1)[C@H](O)c1ccc(Cl)cc1`
ZINC36421945 ZINC	0.556	297.4 Da LogP 3.06 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@H](N[C@@H](CC(=O)c1ccccc1)C(=O)O)c1ccccc1`
ZINC36421946 ZINC	0.556	297.4 Da LogP 3.06 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@H](N[C@H](CC(=O)c1ccccc1)C(=O)O)c1ccccc1`
ZINC68606053 ZINC	0.556	297.4 Da LogP 3.06 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H](N[C@@H](CC(=O)c1ccccc1)C(=O)O)c1ccccc1`
ZINC68606064 ZINC	0.556	297.4 Da LogP 3.06 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H](N[C@H](CC(=O)c1ccccc1)C(=O)O)c1ccccc1`
ZINC69952221 ZINC	0.556	312.4 Da LogP 0.46 TPSA 60.9	✓ Ro5	✓ Clean	`O=S(=O)(CCCN1CCN(CCO)CC1)c1ccccc1`
ZINC19594730 ZINC	0.552	316.4 Da LogP -1.23 TPSA 115.2	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1`
ZINC71404929 ZINC	0.552	330.4 Da LogP -0.84 TPSA 115.2	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN1CCCCN(CCS(=O)(=O)O)CC1`
ZINC71606226 ZINC	0.550	270.7 Da LogP 1.94 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)c1ccc(Cl)cc1)C(C(=O)O)C(=O)O`
ZINC71606228 ZINC	0.550	270.7 Da LogP 1.94 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)c1ccc(Cl)cc1)C(C(=O)O)C(=O)O`
ZINC220133900 ZINC	0.538	398.3 Da LogP 3.77 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1nc2nc(-c3cccnc3)nn2cc1C(=O)Nc1cccc(C(F)(F)F)…`
ZINC295648 ZINC	0.535	259.7 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1`
ZINC295649 ZINC	0.535	259.7 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1`
ZINC14788970 ZINC	0.533	288.8 Da LogP 3.22 TPSA 55.1	✓ Ro5	✓ Clean	`C[C@@H](N[C@@H](C(N)=O)c1ccccc1)c1ccc(Cl)cc1`
ZINC14788974 ZINC	0.533	288.8 Da LogP 3.22 TPSA 55.1	✓ Ro5	✓ Clean	`C[C@@H](N[C@H](C(N)=O)c1ccccc1)c1ccc(Cl)cc1`
ZINC14788975 ZINC	0.533	288.8 Da LogP 3.22 TPSA 55.1	✓ Ro5	✓ Clean	`C[C@H](N[C@H](C(N)=O)c1ccccc1)c1ccc(Cl)cc1`
ZINC1703342 ZINC	0.533	202.2 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)CCCC(=O)O`
ZINC1728397 ZINC	0.533	233.2 Da LogP -0.29 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCC(=O)O`
ZINC2508031 ZINC	0.533	230.3 Da LogP 1.85 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCC(=O)O`
ZINC2517013 ZINC	0.533	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCP(CCC(=O)O)CCC(=O)O`

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 A0A0H3GR41

Chemistry

ChEMBL CHEMBL2024344 ChEMBL CHEMBL2024338 ChEMBL CHEMBL2024339 ChEMBL CHEMBL2024341 ChEMBL DWT ChEMBL CHEMBL2024337 ChEMBL CHEMBL2024335 ChEMBL CHEMBL2024340 ChEMBL CHEMBL2024265 ChEMBL CHEMBL2024334