Protein target profile

PA2893

long-chain-acyl-CoA synthetase

Genome: NC_002516.2

Gene: atuH PA2893 3D evidence: AlphaFold DB model UniProt Q9HZV4

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Length 608

Pocket druggability 0.729

Ligand records 62

EC / GO 0 / 6

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

4 signals

How to read 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 TPW 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.

Overview

Basic information about this protein and its source genome.

Accession: PA2893
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: atuH PA2893
Status: annotated
Amino acids: 608
3D evidence: AlphaFold DB model

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0005324 Enables the transfer of a long-chain fatty acid from one side of a membrane to the other. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons. GO:0004467 Catalysis of the reaction: a long-chain fatty acid + ATP + CoA = a long-chain fatty acyl-CoA + AMP + diphosphate. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons. GO:0044539 The directed movement of a long-chain fatty acid from outside of a cell into a cell. This may occur via transport across the plasma membrane or via endocytosis. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons. GO:0001676 The chemical reactions and pathways involving a long-chain fatty acid. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.921
Human E-value: 3.61e-33
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected pocket 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 0.729

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTHADLITFNRFVARLPATFGRVPRMLRGLYYTAIRNREKSLSLGWALERAARLYPDNPAVLDGQRRISYALFNGWANRLARAFKAEGVGHGSVVAVMLENRVELLAILAALAKLGAIGALVNTTQRGKVLVHSLNLVKPGHFVVGEELREVFEEVRHEVLGNAGHCYWVDDGDTLGDPGSPPMGWRNLMRLAQGQTSENLEDTGRVRLKDSCFYIYTSGTTGLPKASIMSHGKWIKAYGGFGHSGLGLGRDDVLYLTLPCYHNNAVTVCWSAALAGGAAMALRRKFSASGFWKDVQHYRATCFGYIGELCRYLLNQPPCAEERGNSLTCMIGNGLRPSIWAEFKQRFEIQRITEFYASSEGNIGFTNVFNFDNTVGFSPATYAIVRYDLENDRPVRDAKGFMEKVGKGEVGLLISEISAKWPFDGYTDPAKSEAVILRDVFKKGDAWFNTGDLMRDIGFKHTQFVDRLGDTFRWKGENVSTTEVENALGAFDGVEDAVVYGVEIPGTNGRCGMAALRLADGVELDRDALAAHLDRELPAYATPVFLRLLREVETTGTFKYKKTDLKRDAYDPARVSDKLFVRLPGSAGYQPLDAELYQALQEQRYRF

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0005324 Enables the transfer of a long-chain fatty acid from one side of a membrane to the other. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons.
GO:0004467 Catalysis of the reaction: a long-chain fatty acid + ATP + CoA = a long-chain fatty acyl-CoA + AMP + diphosphate. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons.
GO:0044539 The directed movement of a long-chain fatty acid from outside of a cell into a cell. This may occur via transport across the plasma membrane or via endocytosis. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons.
GO:0001676 The chemical reactions and pathways involving a long-chain fatty acid. A long-chain fatty acid has an aliphatic tail containing 13 to 22 carbons.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
38	607	PANTHER	PTHR43107	LONG-CHAIN FATTY ACID TRANSPORT PROTEIN
40	468	Gene3D	G3DSA:3.40.50.12780	-
40	468	InterPro	IPR042099	ANL, N-terminal domain
42	468	FunFam	G3DSA:3.40.50.12780:FF:000019	Long-chain fatty acid transporter
215	226	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
215	226	InterPro	IPR020845	AMP-binding, conserved site
470	572	Gene3D	G3DSA:3.30.300.30	-
470	572	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
48	475	Pfam	PF00501	AMP-binding enzyme
48	475	InterPro	IPR000873	AMP-dependent synthetase/ligase domain
18	572	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like
471	570	FunFam	G3DSA:3.30.300.30:FF:000002	Long-chain fatty acid transport protein 1
484	560	Pfam	PF13193	AMP-binding enzyme C-terminal domain
484	560	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain

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.

Loading 3D structure...

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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 PA2893	AlphaFold DB	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.729

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 62 via homologs

Structural ligands 12 0 loaded crystals

Bioactive compounds 0 50 ZINC proposed compounds

Drug-like & clean 38 4 PAINS alerts

Best available ligand signal

00A PDB via homolog 485.8 Da · LogP 0.66 · TPSA 192.1 Open detail RCSB PDB

Detail RCSB PDB 00A PDB via homolog

Detail RCSB PDB 01A PDB via homolog

Detail RCSB PDB 174 PDB via homolog

Detail RCSB PDB 34Z PDB via homolog

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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
00A RCSB PDB	3CW8	Q8GN86	485.8 Da LogP 0.66 TPSA 192.1	1 viol.	✓ Clean	`c1cc(ccc1C(=O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]…`
01A RCSB PDB	3CW9	Q8GN86	920.1 Da LogP 0.67 TPSA 363.6	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…`
174 RCSB PDB	1T5D	Q8GN86	156.6 Da LogP 2.04 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)Cl`
34Z RCSB PDB	2QVY	Q8GN86	191.0 Da LogP 2.69 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)O)Cl)Cl`
3BZ RCSB PDB	2QVX	Q8GN86	156.6 Da LogP 2.04 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)Cl)C(=O)O`
8PZ RCSB PDB	5N82	P09095	493.5 Da LogP -1.50 TPSA 217.8	1 viol.	✓ Clean	`c1ccc(cc1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H](…`
8Q2 RCSB PDB	5N81	P09095	547.6 Da LogP -1.49 TPSA 227.0	2 viol.	✓ Clean	`C#CCOc1ccc(cc1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n…`
ANP RCSB PDB	1V25	Q5SKN9	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BTB RCSB PDB	5N81	P09095	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
J2J RCSB PDB	6E97	Q47NR5	483.3 Da LogP -0.59 TPSA 232.6	2 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C…`
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
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1665234 ZINC	0.850	260.7 Da LogP 3.27 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(Cl)cc2)cc1`
ZINC168462 ZINC	0.850	232.7 Da LogP 3.71 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1`
ZINC2574061 ZINC	0.769	232.7 Da LogP 3.71 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cccc(Cl)c2)c1`
ZINC2386680 ZINC	0.739	248.7 Da LogP 3.83 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(Cl)cc2)cc1`
ZINC2567514 ZINC	0.739	279.1 Da LogP 4.06 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1cccc(Cl)c1)c1cccc(Cl)c1`
ZINC3200334 ZINC	0.739	264.7 Da LogP 4.19 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccc(Cl)cc2)cc1`
ZINC50913005 ZINC	0.739	247.7 Da LogP 3.78 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Nc2ccc(Cl)cc2)cc1`
ZINC1599900 ZINC	0.720	244.7 Da LogP 3.41 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1cccc(Cl)c1)c1ccccc1`
ZINC1599892 ZINC	0.708	251.1 Da LogP 4.22 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1cccc(Cl)c1)c1cccc(Cl)c1`
ZINC1601965 ZINC	0.708	200.6 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cl)c(C(=O)O)c1`
ZINC1665257 ZINC	0.708	274.7 Da LogP 4.36 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)(c1ccc(Cl)cc1)c1ccc(C(=O)O)cc1`
ZINC31475423 ZINC	0.706	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC105316 ZINC	0.692	216.7 Da LogP 3.57 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1cccc(Cl)c1`
ZINC2386679 ZINC	0.692	267.1 Da LogP 4.36 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1`
ZINC31539924 ZINC	0.685	494.4 Da LogP -0.74 TPSA 218.2	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O…`
ZINC1555402 ZINC	0.684	279.1 Da LogP 4.06 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1`
ZINC1571070 ZINC	0.680	200.6 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)O)c(Cl)c1`
ZINC37378035 ZINC	0.680	219.0 Da LogP 2.26 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)C(=O)c1ccc(Cl)c(Cl)c1`
ZINC4776651 ZINC	0.680	290.7 Da LogP 3.68 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1`
ZINC1184484 ZINC	0.677	394.8 Da LogP 4.54 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(Cl)c3)c2…`
ZINC31516918 ZINC	0.676	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC12360002 ZINC	0.672	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	0.672	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	0.672	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.672	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.672	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	0.672	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	0.672	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	0.672	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	0.672	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	0.672	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	0.672	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC307519262 ZINC	0.667	257.9 Da LogP 3.89 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1cccc(Cl)c1)C(Cl)(Cl)Cl`
ZINC13518964 ZINC	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	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	0.662	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC71405457 ZINC	0.656	278.7 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(F)c(C(=O)c2cccc(Cl)c2)c1`
ZINC12359380 ZINC	0.654	235.5 Da LogP 2.80 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)c(Cl)c1`
ZINC2568089 ZINC	0.654	235.5 Da LogP 2.80 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cl)c(Br)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.