Protein profile

PA4901

benzoylformate decarboxylase

Genome: NC_002516.2

Gene: PA4901 mdlC Structure source: AlphaFold UniProt Q9HUR2

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Amino acids 528

Annotations 8

Features 21

PDB binders 29

Druggability 0.839

Overview

Basic information about this protein and its source genome.

Accession: PA4901
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4901 mdlC
Status: annotated
Amino acids: 528
Structure source: AlphaFold

4.1.1.7

GO:0003984 Catalysis of the reaction: H+ + 2 pyruvate = (2S)-2-acetolactate + CO2. Can also convert 2-oxobutanoate and pyruvate to (S)-2-ethyl-2-hydroxy-3-oxobutanoate. GO:0050695 Catalysis of the reaction: benzoylformate = benzaldehyde + CO2. GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0000287 Binding to a magnesium (Mg) ion. GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases. GO:0019596 The chemical reactions and pathways resulting in the breakdown of mandelate, the anion of mandelic acid. Mandelic acid (alpha-hydroxybenzeneacetic acid) is an 8-carbon alpha-hydroxy acid (AHA) that is used in organic chemistry and as a urinary antiseptic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.974
Human E-value: 7.5e-06
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.839

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

4.1.1.7

Gene Ontology (GO)

GO:0003984 Catalysis of the reaction: H+ + 2 pyruvate = (2S)-2-acetolactate + CO2. Can also convert 2-oxobutanoate and pyruvate to (S)-2-ethyl-2-hydroxy-3-oxobutanoate.
GO:0050695 Catalysis of the reaction: benzoylformate = benzaldehyde + CO2.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
GO:0019596 The chemical reactions and pathways resulting in the breakdown of mandelate, the anion of mandelic acid. Mandelic acid (alpha-hydroxybenzeneacetic acid) is an 8-carbon alpha-hydroxy acid (AHA) that is used in organic chemistry and as a urinary antiseptic.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
1	178	Gene3D	G3DSA:3.40.50.970	-
183	341	Gene3D	G3DSA:3.40.50.1220	-
4	168	Pfam	PF02776	Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
4	168	InterPro	IPR012001	Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain
411	430	ProSitePatterns	PS00187	Thiamine pyrophosphate enzymes signature.
411	430	InterPro	IPR000399	TPP-binding enzyme, conserved site
351	525	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
351	525	InterPro	IPR029061	Thiamin diphosphate-binding fold
345	525	Gene3D	G3DSA:3.40.50.970	-
185	341	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
185	341	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
353	523	CDD	cd02002	TPP_BFDC
382	521	Pfam	PF02775	Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
382	521	InterPro	IPR011766	Thiamine pyrophosphate enzyme, TPP-binding
9	160	CDD	cd07035	TPP_PYR_POX_like
4	524	PANTHER	PTHR18968	THIAMINE PYROPHOSPHATE ENZYMES
4	524	InterPro	IPR045229	Thiamine pyrophosphate enzyme
192	325	Pfam	PF00205	Thiamine pyrophosphate enzyme, central domain
192	325	InterPro	IPR012000	Thiamine pyrophosphate enzyme, central domain
4	170	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
4	170	InterPro	IPR029061	Thiamin diphosphate-binding fold

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4901	AlphaFold	—	—	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				0.839

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.

85 records

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
1MM	1T9D	P07342	381.4 Da LogP 0.49 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
1SM	6DEP	A0A1D8PJF9	364.4 Da LogP 1.39 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C`
60G	6DEM	A0A1D8PJF9	410.4 Da LogP 0.93 TPSA 145.8	✓ Ro5	✓ Clean	`COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC`
6R4	6DES	A0A1D8PJF9	398.4 Da LogP 0.10 TPSA 138.6	✓ Ro5	✓ Clean	`CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
8PA	3F6B	P20906	558.5 Da LogP 1.98 TPSA 202.1	1 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](\C=C\c3cccnc3)…`
AUJ	5WKC	P07342	—	—	—	`Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)…`
AYD	1N0H	P07342	382.3 Da LogP 0.98 TPSA 177.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN/C(=C/CCO[P@@](=O)(O)OP(=O)(O)O…`
CO2	6BD3	P07342	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
D7K	3FSJ	P20906	625.5 Da LogP 1.87 TPSA 235.7	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P…`
DTT	1N0H	P07342	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
F50	5WKC	P07342	76.1 Da LogP 0.02 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)OO`
G87	6DER	A0A1D8PJF9	418.3 Da LogP 2.56 TPSA 107.7	✓ Ro5	✓ Clean	`Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl`
G8A	6DEN	A0A1D8PJF9	506.3 Da LogP 1.78 TPSA 136.6	1 viol.	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC`
G8G	6DEL	A0A1D8PJF9	442.3 Da LogP 1.10 TPSA 185.4	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O…`
H4V	6DEO	A0A1D8PJF9	492.3 Da LogP 1.39 TPSA 136.6	✓ Ro5	✓ Clean	`COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I`
HTL	6BD3	P07342	467.4 Da LogP 1.04 TPSA 186.0	✓ Ro5	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(…`
NSP	1T9B	P07342	138.2 Da LogP -0.17 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN`
OXY	5IMS	P07342	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
P22	1T9B	P07342	206.0 Da LogP 0.23 TPSA 113.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)OP(=O)(O)O`
P23	1T9A	P07342	220.1 Da LogP 0.62 TPSA 113.3	✓ Ro5	✓ Clean	`CCCO[P@@](=O)(O)OP(=O)(O)O`
P25	1T9B	P07342	248.1 Da LogP 1.40 TPSA 113.3	✓ Ro5	✓ Clean	`CCCCCO[P@@](=O)(O)OP(=O)(O)O`
PXD	5WKC	P07342	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(…`
PYD	1T9D	P07342	123.2 Da LogP 0.68 TPSA 51.8	✓ Ro5	✓ Clean	`Cc1cnc(nc1N)C`
PYR	6BD9	P07342	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
RMN	1MCZ	P20906	152.1 Da LogP 0.80 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](C(=O)O)O`
TP9	5WKC	P07342	412.3 Da LogP -0.03 TPSA 182.8	1 viol.	✓ Clean	`Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](…`
TZD	1PI3	P20906	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`
YF3	1T9A	P07342	212.3 Da LogP 0.78 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CNC(C)CS`
YF4	1T9A	P07342	180.3 Da LogP 0.82 TPSA 55.0	✓ Ro5	✓ Clean	`CCN(C)Cc1cnc(nc1N)C`

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
CIE	P07342	8.48	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC`
CHEMBL2313155	P07342	7.50	414.4 Da LogP -0.09 TPSA 163.6	1 viol.	✓ Clean	`CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC…`
CHEMBL2313153	P07342	7.19	398.4 Da LogP 1.34 TPSA 138.0	✓ Ro5	✓ Clean	`CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1`
1CS	P07342	6.90	357.8 Da LogP 1.35 TPSA 123.2	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl`
CHEMBL1885280	P07342	6.46	410.4 Da LogP 0.61 TPSA 161.5	✓ Ro5	✓ Clean	`CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1`
1TB	P07342	6.40	395.4 Da LogP 0.51 TPSA 140.7	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`

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
ZINC13540298	1.000	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O…`
ZINC13827750	1.000	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)…`
ZINC2382739	1.000	418.3 Da LogP 2.56 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1`
ZINC900590	1.000	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1`
ZINC103194086	0.845	433.4 Da LogP 1.97 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)…`
ZINC5463312	0.800	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
ZINC1854808	0.795	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC3639593	0.795	365.4 Da LogP 0.79 TPSA 140.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1`
ZINC34140163	0.789	226.2 Da LogP -0.08 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc([C@H](O)C(=O)O)cc1`
ZINC34140164	0.789	226.2 Da LogP -0.08 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc([C@@H](O)C(=O)O)cc1`
ZINC34140165	0.789	226.2 Da LogP -0.08 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1ccc([C@@H](O)C(=O)O)cc1`
ZINC38334558	0.770	421.3 Da LogP 2.10 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)n…`
ZINC2522710	0.760	238.3 Da LogP 3.50 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCOP(=O)(O)OCCCCC`
ZINC98050685	0.759	414.4 Da LogP -0.93 TPSA 158.8	1 viol.	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OC[C@H](C)O)…`
ZINC98050686	0.759	414.4 Da LogP -0.93 TPSA 158.8	1 viol.	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OC[C@@H](C)O…`
ZINC1561867	0.739	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc(-c2ccccc2)cc1`
ZINC2046525	0.739	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1ccc(-c2ccccc2)cc1`
ZINC3176576	0.727	320.4 Da LogP 1.91 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC300799	0.696	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1`
ZINC1532062	0.685	410.4 Da LogP 1.14 TPSA 149.3	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1CS(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC…`
ZINC1673633	0.667	266.3 Da LogP 4.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOP(=O)(O)O`
ZINC1849859	0.667	238.3 Da LogP 3.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCOP(=O)(O)O`
ZINC2038200	0.667	210.2 Da LogP 2.46 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCOP(=O)(O)O`
ZINC2152	0.667	280.4 Da LogP 0.48 TPSA 94.0	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1`
ZINC22016269	0.660	395.4 Da LogP 0.88 TPSA 149.5	✓ Ro5	✓ Clean	`CCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1`
ZINC3848734	0.660	336.4 Da LogP 1.61 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC1577196	0.654	210.2 Da LogP 2.72 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(O)OCCCC`
ZINC44126143	0.654	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1cccc(-c2ccccc2)c1`
ZINC44126147	0.654	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1cccc(-c2ccccc2)c1`
ZINC13544772	0.652	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OP(=O)(O)O`
ZINC609979	0.652	300.3 Da LogP 2.52 TPSA 93.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1NC(=O)Nc1nc(C)cc(C)n1`
ZINC103195583	0.645	404.2 Da LogP 2.25 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12`
ZINC13130640	0.642	395.4 Da LogP 0.74 TPSA 149.5	✓ Ro5	✓ Clean	`CCc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)nc(OC)n1`
ZINC4476650	0.642	356.3 Da LogP 1.14 TPSA 119.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2F)n1`
ZINC900605	0.640	364.4 Da LogP 1.59 TPSA 130.8	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)cc(C)n1`
ZINC221542346	0.638	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542395	0.638	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC221542457	0.638	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542513	0.638	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC22016266	0.630	484.7 Da LogP 2.00 TPSA 149.5	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(C(Cl)…`
ZINC1076227	0.625	480.4 Da LogP 3.46 TPSA 127.3	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2ccccc2)c…`
ZINC236100	0.625	212.2 Da LogP 2.60 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1)[C@H](O)c1ccccc1`
ZINC2831367	0.625	423.5 Da LogP 1.66 TPSA 149.5	✓ Ro5	✓ Clean	`CCCCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)…`
ZINC57129	0.625	231.0 Da LogP 1.57 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1ccc(Br)cc1`
ZINC57130	0.625	231.0 Da LogP 1.57 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1ccc(Br)cc1`
ZINC76	0.625	212.2 Da LogP 2.60 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1)[C@@H](O)c1ccccc1`
ZINC143937	0.622	285.3 Da LogP 2.13 TPSA 81.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1C(=O)Nc1nc(C)cc(C)n1`
ZINC3848736	0.620	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC1096787	0.618	406.3 Da LogP 2.02 TPSA 119.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)n1`
ZINC22016309	0.618	409.4 Da LogP 1.13 TPSA 149.5	✓ Ro5	✓ Clean	`CCOc1nc(CC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1`

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.