KpATCC43816 Protein target profile

2-halobenzoate 1,2-dioxygenase large subunit

Accession: VK055_0611

Gene: AIK79234.1 cbdA 3D evidence: AlphaFold DB model + ColabFold model Metabolism 4 reactions UniProt A0A0H3GNW3

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Length 460

Pocket druggability (P2Rank · AlphaFold DB model) 0.723

Metabolic reactions 4

Chokepoint No

Direct ligand evidence 0 68 total records

Functional annotation 0 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

No isoenzyme backup detected Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Second pocket predictor agrees P2Rank predicted binding-site probability 0.72. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 37.681 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 94.94 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 0.71 · Pocket 1

FPocket 0.344 · Pocket 3

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 29 / 4744 genomes with a hit

Prevalence 0.6%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Metabolic context: no human homolog detected.

Relative network centrality 0.0% more central than 0.0% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MQKTLSTLKDKINNALVVDRENHIYRCHRSIFTDPQLFEFEMKHIFEGNWVFLAHESQIPQPGDYYTLTLGRQPVIITRDKKNELHALINSCAHRGAMLCRRKTGNKNSFTCPFHGWTFSNNGKLLKAKDESTGGYPPSFKQDGSHDLQKLPRFQSYRGFLFGSLKADVQPLEAYLGETCKIIDLIVDQAPEGLEVLKGSSSYVYEGNWKLGAENGADGYHVSVVHWNYASTMSRRNYEAEGTHAVDANGWSKSLGGGYGFDNGHMLLWTRALNPEVRPVYAHRERLQAEFGERRADQMVNETRNLCLYPNVYLMDQFSTQIRVIRPIAVDKTEVTIWCFAPKGESDQARALRIRQYEDFFNVSGMGTPDDLEEFSACQRGFLGENLPWSDLSRGALRWVDGADEHAQHAGFSPRLSGVKSEDEALYIAHHHHWQTLMLAAIEQEQQRYDQSITQRVEVA

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: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:0005506 Binding to an iron (Fe) ion.
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
168	455	SUPERFAMILY	SSF55961	Bet v1-like
166	442	Gene3D	G3DSA:3.90.380.10	-
14	167	SUPERFAMILY	SSF50022	ISP domain
14	167	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
199	439	CDD	cd08879	RHO_alpha_C_AntDO-like
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
193	215	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
193	215	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
34	59	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
34	59	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
64	79	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
64	79	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
50	148	ProSiteProfiles	PS51296	Rieske [2Fe-2S] iron-sulfur domain profile.
50	148	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
49	132	Pfam	PF00355	Rieske [2Fe-2S] domain
49	132	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
92	115	ProSitePatterns	PS00570	Bacterial ring hydroxylating dioxygenases alpha-subunit signature.
92	115	InterPro	IPR015881	Aromatic-ring-hydroxylating dioxygenase, 2Fe-2S-binding site
201	438	Pfam	PF00848	Ring hydroxylating alpha subunit (catalytic domain)
201	438	InterPro	IPR015879	Aromatic-ring-hydroxylating dioxygenase, alpha subunit, C-terminal domain
48	165	Gene3D	G3DSA:2.102.10.10	-
48	165	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur 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 · 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

0.71

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Surrounding area

Pocket 2 P2Rank #2

0.401

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Surrounding area

Pocket 3 P2Rank #3

0.2

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Surrounding area

Pocket 4 P2Rank #4

0.193

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Surrounding area

Pocket 5 P2Rank #5

0.059

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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 VK055_0611	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.

68 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 18 records from similar proteins

Structural ligands 18 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	1ULI	Q53122	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`
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`
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
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`
ZINC1681580 ZINC	0.714	208.3 Da LogP 3.02 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1c2ccccc2CCc2ccccc21`
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`
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`
ZINC2991309 ZINC	0.680	272.3 Da LogP 3.93 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1cccc(OCCCOc2ccccc2)c1`
ZINC32303164 ZINC	0.679	213.2 Da LogP 3.57 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1`
ZINC235956 ZINC	0.676	250.3 Da LogP 3.35 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1`
ZINC2566960 ZINC	0.676	231.3 Da LogP 3.36 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCc1c[nH]c2ccccc12`
ZINC37632578 ZINC	0.676	217.3 Da LogP 2.97 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCc1c[nH]c2ccccc12`
ZINC37632580 ZINC	0.676	245.3 Da LogP 3.75 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCCc1c[nH]c2ccccc12`
ZINC83138985 ZINC	0.676	223.7 Da LogP 2.40 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cl)Cc1c[nH]c2ccccc12`
ZINC9226777 ZINC	0.676	221.3 Da LogP 2.49 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CSCc1c[nH]c2ccccc12`
ZINC1697139 ZINC	0.667	212.3 Da LogP 3.68 TPSA 9.2	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2ccccc2)cc1`
ZINC267573 ZINC	0.667	202.3 Da LogP 1.80 TPSA 36.1	✓ Ro5	✓ Clean	`CN(C)C(=O)Cc1c[nH]c2ccccc12`
ZINC6543122 ZINC	0.667	225.3 Da LogP 3.54 TPSA 12.0	✓ Ro5	✓ Clean	`CCc1ccc(CNCc2ccccc2)cc1`
ZINC6624307 ZINC	0.667	246.3 Da LogP 1.30 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)Cc1c[nH]c2ccccc12`
ZINC6948391 ZINC	0.667	228.3 Da LogP 3.66 TPSA 18.5	✓ Ro5	✓ Clean	`CCOc1ccc(OCc2ccccc2)cc1`
ZINC72210192 ZINC	0.667	215.3 Da LogP 3.33 TPSA 32.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)Cc1c[nH]c2ccccc12`
ZINC95632064 ZINC	0.667	222.3 Da LogP 3.49 TPSA 9.2	✓ Ro5	✓ Clean	`CCOc1ccc(C#Cc2ccccc2)cc1`
ZINC1560406161 ZINC	0.657	217.2 Da LogP 1.55 TPSA 65.1	✓ Ro5	✓ Clean	`CN[C](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC39018989 ZINC	0.655	213.2 Da LogP 3.57 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1cccc(-c2ccc([N+](=O)[O-])cc2)c1`
ZINC85479289 ZINC	0.655	227.3 Da LogP 3.88 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1cc(C)cc(-c2cccc([N+](=O)[O-])c2)c1`
ZINC26506187 ZINC	0.647	251.3 Da LogP 3.46 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)Cc1c[nH]c2ccc(-c3ccccc3)cc12`
ZINC39098 ZINC	0.647	205.2 Da LogP 1.16 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12`
ZINC39099 ZINC	0.647	205.2 Da LogP 1.16 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)Cc1c[nH]c2ccccc12`
ZINC83138991 ZINC	0.647	268.1 Da LogP 2.56 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Br)Cc1c[nH]c2ccccc12`
ZINC100340463 ZINC	0.640	226.3 Da LogP 4.50 TPSA 34.0	✓ Ro5	Alert	`CCOc1ccc(/N=N\c2ccccc2)cc1`
ZINC18069226 ZINC	0.640	226.3 Da LogP 4.50 TPSA 34.0	✓ Ro5	Alert	`CCOc1ccc(/N=N/c2ccccc2)cc1`
ZINC1845440 ZINC	0.640	244.2 Da LogP 3.17 TPSA 86.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2)c1`
ZINC2985464 ZINC	0.640	258.3 Da LogP 3.54 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1ccccc1OCCOc1ccccc1`
ZINC95729657 ZINC	0.640	230.3 Da LogP 4.59 TPSA 9.2	✓ Ro5	✓ Clean	`CCSc1ccc(Oc2ccccc2)cc1`
ZINC15349317 ZINC	0.639	264.3 Da LogP 3.37 TPSA 36.1	✓ Ro5	✓ Clean	`CN(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1`
ZINC1626891 ZINC	0.639	218.3 Da LogP 1.68 TPSA 56.3	✓ Ro5	✓ Clean	`CN(CC(=O)O)Cc1c[nH]c2ccccc12`
ZINC392930 ZINC	0.639	278.3 Da LogP 2.67 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1`
ZINC4240327 ZINC	0.639	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12`
ZINC9667362 ZINC	0.639	235.3 Da LogP 2.88 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCSCc1c[nH]c2ccccc12`

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

Pathways

KEGG R01033 BioCyc 2-CHLOROBENZOATE-12-DIOXYGENASE-RXN BioCyc RXN-10444 BioCyc RXN-10443 BioCyc RXN-10442