KpKP13 Protein target profile

2-halobenzoate 1,2-dioxygenase large subunit

Accession: KP13_04520

Gene: AHE44396.1 cbdA 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GNW3

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Length 460

Pocket druggability (P2Rank · AlphaFold DB model) 0.723

Direct ligand evidence 0 70 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

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: No hit
Gut microbiome similarity: 0.6% 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: 94.65 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) 0.723

Structure A0A0H3GNW3

Pocket Pocket 1

Druggability (FPocket) 0.294

Structure A0A0H3GNW3

Pocket Pocket 14

ColabFold model

P2Rank 0.629 · Pocket 1

FPocket 0.392 · Pocket 4

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 29 / 4744 genomes with a hit

Prevalence 0.6%

Sequence

Primary amino-acid sequence viewer.

MQKTLSTLKDKINNALVVDRENHIYRCHRSIFTDQQLFDFEMKHIFEGNWVFLAHESQIAEPGDYYTLTLGRQPVIITRDKKNELHALINSCAHRGAMLCRRKTGNKNSFTCPFHGWTFSNNGKLLKAKDESTGGYPPSFKQDGSHDLQKLPRFQSYRGFLFGSLNADVQPLEAYLGETCKIIDLIVDQAPEGLEVLKGSSSYVYEGNWKLGAENGADGYHVSVVHWNYASTMSRRNYEAEGTHAVDANGWSKSLGGGYGFDNGHMLLWTRALNPEVRPVYAHRERLQAEFGERRADQMVNETRNLCLYPNVYLMDQFSTQIRVIRPIAVDKTEVTIWCFAPKGESDQARALRIRQYEDFFNVSGMGTPDDLEEFSACQRGYLGENLPWSDLSRGALRWVDGADEHAQHAGFSPRLSGVKSEDEALYIAHHHHWQTLMLAAIEQEQQRYDQSITQRVEVA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

GO:0044237 OBSOLETE. The chemical reactions and pathways by which individual cells transform chemical substances.
GO:0005506 Binding to an iron (Fe) ion.
GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
10	444	PANTHER	PTHR43756	CHOLINE MONOOXYGENASE, CHLOROPLASTIC
10	444	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
201	438	Pfam	PF00848	Ring hydroxylating alpha subunit (catalytic domain)
201	438	InterPro	IPR015879	Aromatic-ring-hydroxylating dioxygenase, alpha subunit, C-terminal domain
49	132	Pfam	PF00355	Rieske [2Fe-2S] domain
49	132	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
34	59	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
34	59	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
85	105	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
85	105	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
106	126	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
106	126	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
152	178	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
152	178	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
193	215	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
193	215	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
64	79	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
64	79	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
14	167	SUPERFAMILY	SSF50022	ISP domain
14	167	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
49	176	Gene3D	G3DSA:2.102.10.10	-
49	176	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
92	115	ProSitePatterns	PS00570	Bacterial ring hydroxylating dioxygenases alpha-subunit signature.
92	115	InterPro	IPR015881	Aromatic-ring-hydroxylating dioxygenase, 2Fe-2S-binding site
199	439	CDD	cd08879	RHO_alpha_C_AntDO-like
27	438	Gene3D	G3DSA:3.90.380.10	-
51	148	ProSiteProfiles	PS51296	Rieske [2Fe-2S] iron-sulfur domain profile.
51	148	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
168	455	SUPERFAMILY	SSF55961	Bet v1-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

0.723

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Surrounding area

Pocket 2 P2Rank #2

0.362

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Surrounding area

Pocket 3 P2Rank #3

0.25

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Surrounding area

Pocket 4 P2Rank #4

0.189

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Surrounding area

Pocket 5 P2Rank #5

0.124

Likely same site as FPocket 14 7.3 Å 3 shared residues 43% of smaller site

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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 #14

0.294

Likely same site as P2Rank 5 7.3 Å 3 shared residues 43% of smaller site

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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

0.629

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Surrounding area

Pocket 2 P2Rank #2

0.278

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Surrounding area

Pocket 3 P2Rank #3

0.183

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Surrounding area

Pocket 4 P2Rank #4

0.163

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Surrounding area

Pocket 5 P2Rank #5

0.058

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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_A0A0H3GNW3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04520	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.

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

15O PDB via homolog 162.6 Da · LogP 3.49 · TPSA 0.0 Open detail RCSB PDB

16M PDB via homolog Detail RCSB PDB

16N PDB via homolog Detail RCSB PDB

16Q PDB via homolog Detail RCSB PDB

16R 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
15O RCSB PDB	4HJL	P0A111	162.6 Da LogP 3.49 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2Cl`
16M RCSB PDB	4HM2	P0A111	138.2 Da LogP 2.80 TPSA 0.0	✓ Ro5	✓ Clean	`CCSc1ccccc1`
16N RCSB PDB	4HM4	P0A111	118.2 Da LogP 2.18 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCC2`
16Q RCSB PDB	4HM6	P0A111	122.2 Da LogP 2.09 TPSA 9.2	✓ Ro5	✓ Clean	`CCOc1ccccc1`
16R RCSB PDB	4HM8	P0A111	124.2 Da LogP 2.41 TPSA 0.0	✓ Ro5	✓ Clean	`CSc1ccccc1`
1ON RCSB PDB	4HM1	P0A111	132.2 Da LogP 1.82 TPSA 17.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCC2=O`
3NT RCSB PDB	2HMO	P0A111	137.1 Da LogP 1.90 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1cccc(c1)[N+](=O)[O-]`
AN3 RCSB PDB	2HMM	P0A111	178.2 Da LogP 3.99 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2cc3ccccc3cc2c1`
BNL RCSB PDB	2GBX	A2TC87	154.2 Da LogP 3.35 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccccc2`
FES RCSB PDB	2HMJ	P0A111	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
IAC RCSB PDB	4HM0	P0A111	175.2 Da LogP 1.79 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)O`
IND RCSB PDB	1EG9	P0A110	117.2 Da LogP 2.17 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc[nH]2`
MBN RCSB PDB	3EN1	A5W4F2	92.1 Da LogP 2.00 TPSA 0.0	✓ Ro5	✓ Clean	`Cc1ccccc1`
NPY RCSB PDB	1O7G	P0A110	128.2 Da LogP 2.84 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2ccccc2c1`
OXY RCSB PDB	2GBW	A2TC87	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
PE3 RCSB PDB	3EN1	A5W4F2	634.8 Da LogP -0.81 TPSA 160.5	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
PEY RCSB PDB	2HMK	P0A111	178.2 Da LogP 3.99 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)ccc3c2cccc3`
PYJ RCSB PDB	4HM3	P0A111	106.2 Da LogP 2.25 TPSA 0.0	✓ Ro5	✓ Clean	`CCc1ccccc1`
SYN RCSB PDB	4HM7	P0A111	104.2 Da LogP 2.33 TPSA 0.0	✓ Ro5	✓ Clean	`C=Cc1ccccc1`
UNU RCSB PDB	4HKV	P0A111	121.1 Da LogP 0.79 TPSA 43.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)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
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1721417 ZINC	0.900	208.3 Da LogP 3.48 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1CCc2ccccc2-c2ccccc21`
ZINC3085979 ZINC	0.842	253.3 Da LogP 1.85 TPSA 77.2	✓ Ro5	Alert	`NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2985405 ZINC	0.810	258.3 Da LogP 3.54 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1ccc(OCCOc2ccccc2)cc1`
ZINC82046450 ZINC	0.808	213.2 Da LogP 3.57 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1`
ZINC34506355 ZINC	0.778	232.4 Da LogP 4.56 TPSA 0.0	✓ Ro5	✓ Clean	`CSc1ccc(Sc2ccccc2)cc1`
ZINC4701957 ZINC	0.773	272.3 Da LogP 3.93 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1ccc(OCCCOc2ccccc2)cc1`
ZINC1532617 ZINC	0.767	203.2 Da LogP 1.36 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)Cc1c[nH]c2ccccc12`
ZINC84689016 ZINC	0.767	203.2 Da LogP 1.16 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)Cc1c[nH]c2ccccc2c1=O`
ZINC1653862 ZINC	0.727	214.3 Da LogP 4.47 TPSA 0.0	✓ Ro5	✓ Clean	`CCSc1ccc(-c2ccccc2)cc1`
ZINC1681580 ZINC	0.714	208.3 Da LogP 3.02 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1c2ccccc2CCc2ccccc21`
ZINC1742206 ZINC	0.714	208.3 Da LogP 3.57 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCc1ccccc1CC2`
ZINC3848035 ZINC	0.714	236.3 Da LogP 2.85 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2ccccc2CCc2ccccc21`
ZINC2984940 ZINC	0.708	258.3 Da LogP 3.54 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1cccc(OCCOc2ccccc2)c1`
ZINC2985329 ZINC	0.708	302.4 Da LogP 3.56 TPSA 36.9	✓ Ro5	✓ Clean	`CCOc1ccc(OCCOCCOc2ccccc2)cc1`
ZINC57380 ZINC	0.706	232.2 Da LogP 0.91 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)Cc1c[nH]c2ccccc12`
ZINC141670423 ZINC	0.700	229.2 Da LogP 3.70 TPSA 52.4	✓ Ro5	✓ Clean	`Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC205262 ZINC	0.697	264.3 Da LogP 3.03 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1`
ZINC57378 ZINC	0.697	203.2 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCc1c[nH]c2ccccc12`
ZINC1629403 ZINC	0.696	222.3 Da LogP 3.21 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1Cc2ccccc2CCc2ccccc21`
ZINC115086873 ZINC	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264 ZINC	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823 ZINC	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442 ZINC	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710 ZINC	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161 ZINC	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1690614 ZINC	0.688	233.2 Da LogP 1.50 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O`
ZINC1857792028 ZINC	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057 ZINC	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776 ZINC	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654 ZINC	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157 ZINC	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059 ZINC	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743 ZINC	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860 ZINC	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917 ZINC	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182 ZINC	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921 ZINC	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446 ZINC	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447 ZINC	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC47212123 ZINC	0.684	200.3 Da LogP 4.08 TPSA 0.0	✓ Ro5	✓ Clean	`CSc1ccc(-c2ccccc2)cc1`
ZINC2991309 ZINC	0.680	272.3 Da LogP 3.93 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1cccc(OCCCOc2ccccc2)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 A0A0H3GNW3