Protein profile

KP13_00350

Malate synthase A

Genome: KpKP13

Gene: aceB AHE46911.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLT0

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Amino acids 533

Annotations 3

Features 20

PDB binders 48

Druggability 0.522

Overview

Basic information about this protein and its source genome.

Accession: KP13_00350
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: aceB AHE46911.1
Status: annotated
Amino acids: 533
Structure source: AlphaFold + ColabFold

GO:0004474 Catalysis of the reaction: acetyl-CoA + glyoxylate + H2O = (S)-malate + CoA + H+. 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:0006097 A modification of the TCA cycle occurring in some plants and microorganisms, in which isocitrate is cleaved to glyoxylate and succinate. Glyoxylate can then react with acetyl-CoA to form malate.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.94

Selected Druggability evidence

AlphaFold / UniProt model

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 0.522

Structure A0A0H3GLT0

Pocket Pocket 2

P2Rank 0.954

Structure A0A0H3GLT0

Pocket Pocket 1

ColabFold model

FPocket 0.654 · Pocket 1

P2Rank 0.798 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 161 / 4744 genomes with a hit

Normalized 0.034

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0004474 Catalysis of the reaction: acetyl-CoA + glyoxylate + H2O = (S)-malate + CoA + H+.
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:0006097 A modification of the TCA cycle occurring in some plants and microorganisms, in which isocitrate is cleaved to glyoxylate and succinate. Glyoxylate can then react with acetyl-CoA to form malate.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
24	532	NCBIfam	TIGR01344	malate synthase A
24	532	InterPro	IPR006252	Malate synthase A
2	533	PIRSF	PIRSF001363	Malate_synth
2	533	InterPro	IPR006252	Malate synthase A
412	533	FunFam	G3DSA:1.20.1220.12:FF:000001	Malate synthase
12	532	Pfam	PF01274	Malate synthase
12	532	InterPro	IPR001465	Malate synthase
266	281	ProSitePatterns	PS00510	Malate synthase signature.
266	281	InterPro	IPR019830	Malate synthase, conserved site
11	532	SUPERFAMILY	SSF51645	Malate synthase G
11	532	InterPro	IPR011076	Malate synthase superfamily
8	530	PANTHER	PTHR42902	MALATE SYNTHASE
8	530	InterPro	IPR006252	Malate synthase A
7	411	FunFam	G3DSA:3.20.20.360:FF:000001	Malate synthase
2	411	Gene3D	G3DSA:3.20.20.360	Malate synthase, domain 3
2	411	InterPro	IPR046363	Malate synthase, N-terminal and TIM-barrel domains
24	533	CDD	cd00727	malate_synt_A
24	533	InterPro	IPR006252	Malate synthase A
412	533	Gene3D	G3DSA:1.20.1220.12	Malate synthase, domain III
412	533	InterPro	IPR044856	Malate synthase, C-terminal superfamily

3D Structure

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

Loading 3D structure...

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Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GLT0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00350	ColabFold	—	—	full sequence	—	Loaded

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
2				0.522
1				0.235
13				0.17
20				0.125

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	43.26	0.954
2	5.13	0.194
3	3.48	0.101
4	3.43	0.098
5	3.19	0.087

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				0.654
14				0.395

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	10.21	0.549
2	3.74	0.143
3	3.6	0.134
4	3.33	0.118

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.

98 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
040	3SAD	P9WK17	206.2 Da LogP 1.22 TPSA 71.4	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)CC(=O)C(=O)O`
043	3SAZ	P9WK17	271.1 Da LogP 1.68 TPSA 71.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)C(=O)CC(=O)C(=O)O`
1F1	5CC7	P9WK17	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1cc(cc2c1cc[nH]2)C(=O)O`
4WL	5CJM	P9WK17	167.2 Da LogP 1.93 TPSA 53.1	✓ Ro5	✓ Clean	`c1csc2c1[nH]c(c2)C(=O)O`
4YZ	5C9R	P9WK17	216.7 Da LogP 2.91 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(ccc1SCCC(=O)O)Cl`
4Z0	5T8G	P9WK17	226.2 Da LogP 1.07 TPSA 80.7	✓ Ro5	✓ Clean	`c1cc(sc1)C(=O)OC=CC(=O)C(=O)O`
4Z1	5C9U	P9WK17	249.1 Da LogP 1.52 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)NNC(=O)C(=O)O`
4Z3	5C9W	P9WK17	243.1 Da LogP 1.85 TPSA 61.7	✓ Ro5	✓ Clean	`c1ccc(c(c1)NC(=O)C=NO)Br`
4Z4	5C9X	P9WK17	209.0 Da LogP 2.83 TPSA 37.3	✓ Ro5	✓ Clean	`c1c(c(cc(c1F)Cl)Cl)C(=O)O`
4Z9	5CAK	P9WK17	205.2 Da LogP 1.16 TPSA 73.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)O`
4ZA	5CAH	P9WK17	167.2 Da LogP 1.93 TPSA 53.1	✓ Ro5	✓ Clean	`c1csc2c1cc([nH]2)C(=O)O`
4ZC	5CBI	P9WK17	153.6 Da LogP 1.92 TPSA 44.0	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)C#N)O`
4ZD	5CBJ	P9WK17	180.2 Da LogP 2.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)SC=CC(=O)O`
4ZF	5CBB	P9WK17	227.2 Da LogP 1.19 TPSA 73.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)/C(=C\3/C=C(NN3)C(=O)O)/C=N2`
4ZU	5CC3	P9WK17	240.1 Da LogP 2.63 TPSA 53.1	✓ Ro5	✓ Clean	`c1cc(cc2c1cc([nH]2)C(=O)O)Br`
4ZV	5CC6	P9WK17	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1cc2c(cc[nH]2)cc1C(=O)O`
50C	5CCZ	P9WK17	191.2 Da LogP 2.11 TPSA 54.7	✓ Ro5	✓ Clean	`Cc1c(n[nH]c1N)c2ccc(cc2)F`
52F	5CJN	P9WK17	218.2 Da LogP 0.94 TPSA 83.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)NC(=O)C(=N2)CCC(=O)O`
5EQ	5DRI	P9WK17	231.2 Da LogP 1.88 TPSA 90.4	✓ Ro5	✓ Clean	`c1cc2c(cc[nH]2)cc1C(=O)C=C(C(=O)O)O`
5ER	5DRC	P9WK17	231.2 Da LogP 1.88 TPSA 90.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C(=O)/C=C(/C(=O)O)\O`
5H6	5DX7	P9WK17	229.6 Da LogP 2.75 TPSA 63.3	✓ Ro5	✓ Clean	`c1cc(sc1c2cc(no2)C(=O)O)Cl`
5LA	5E9X	P9WK17	201.6 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`c1c2cc(sc2[nH]c1C(=O)O)Cl`
5M2	5ECV	P9WK17	245.2 Da LogP 2.19 TPSA 90.4	✓ Ro5	✓ Clean	`Cc1c2cc[nH]c2ccc1C(=O)/C=C(/C(=O)O)\O`
6MW	5CEW	P9WK17	210.3 Da LogP 0.87 TPSA 62.2	✓ Ro5	✓ Clean	`c1cnccc1[C@H]2N[C@H](CS2)C(=O)O`
BQ4	6APZ	P9WK17	208.2 Da LogP 1.10 TPSA 94.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)C(=O)/C=C(/C(=O)O)\O`
BSV	6AS6	P9WK17	246.3 Da LogP 2.58 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1C(=O)/C=C(/C(=O)O)\O)C2CC2`
BVS	6ASU	P9WK17	206.2 Da LogP 1.70 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O`
BXS	6AU9	P9WK17	250.2 Da LogP 1.17 TPSA 93.1	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)/C=C(/C(=O)O)\O)OCCO2`
C0V	6AXB	P9WK17	242.2 Da LogP 2.55 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O`
D1Y	6BA7	P9WK17	242.6 Da LogP 1.75 TPSA 94.8	✓ Ro5	✓ Clean	`c1cc(c(cc1O)Cl)C(=O)C=C(C(=O)O)O`
E9S	6BU1	P9WK17	287.1 Da LogP 1.86 TPSA 94.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)Br)C(=O)C=C(C(=O)O)O`
EHV	6C2X	P9WK17	287.1 Da LogP 1.78 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1cccc(c1C(=O)C[C@@H](C(=O)O)O)Br`
ENG	6C6O	P9WK17	287.1 Da LogP 1.86 TPSA 94.8	✓ Ro5	✓ Clean	`c1cc(c(cc1O)Br)C(=O)C=C(C(=O)O)O`
ENY	6C7B	P9WK17	272.3 Da LogP 2.56 TPSA 83.8	✓ Ro5	✓ Clean	`COc1ccc2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O`
EQA	6C8P	P9WK17	210.2 Da LogP 1.53 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)C=C(C(=O)O)O)F`
GLV	1N8I	P9WK17	74.0 Da LogP -0.73 TPSA 54.4	✓ Ro5	✓ Clean	`C(=O)C(=O)O`
GXD	6DL9	P9WK17	261.1 Da LogP 2.22 TPSA 71.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)C(=O)CC(=O)C(=O)O)Cl`
GXG	6DKO	P9WK17	228.1 Da LogP 1.19 TPSA 71.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)F)C(=O)CC(=O)C(=O)O)F`
GXM	6DLJ	P9WK17	237.2 Da LogP 1.30 TPSA 117.7	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)/C=C(/C(=O)O)\O)[N+](=O)[O-]`
GZV	6DNP	P9WK17	242.2 Da LogP 1.98 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1ccc(c(c1F)C(=O)C=C(C(=O)O)O)F`
I92	3S9Z	P9WK17	271.1 Da LogP 1.68 TPSA 71.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CC(=O)C(=O)O)Br`
I93	3SB0	P9WK17	258.6 Da LogP 2.01 TPSA 71.4	✓ Ro5	✓ Clean	`Cc1ccc(c(c1Cl)C(=O)CC(=O)C(=O)O)F`
ICO	5CC5	P9WK17	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C(=O)O`
LMR	5H8M	P9WK17	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
MLT	1N8W	P9WK17	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
OXL	3CV2	P08997	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
PYC	5C7V	P9WK17	110.1 Da LogP -0.62 TPSA 55.9	✓ Ro5	✓ Clean	`c1cc([nH]c1)C(=O)[O-]`
XI7	3S9I	P9WK17	192.2 Da LogP 0.91 TPSA 71.4	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)CC(=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
ZINC100006608	1.000	206.2 Da LogP 1.70 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)/C=C(\O)C(=O)O)cc1`
ZINC100468017	1.000	243.1 Da LogP 1.85 TPSA 61.7	✓ Ro5	✓ Clean	`O=C(/C=N\O)Nc1ccccc1Br`
ZINC153438	1.000	216.7 Da LogP 2.91 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCSc1ccc(Cl)cc1`
ZINC22176002	1.000	229.6 Da LogP 2.75 TPSA 63.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(Cl)s2)on1`
ZINC2582710	1.000	240.1 Da LogP 2.63 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2ccc(Br)cc2[nH]1`
ZINC38866729	1.000	201.6 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2cc(Cl)sc2[nH]1`
ZINC39098	1.000	205.2 Da LogP 1.16 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12`
ZINC39099	1.000	205.2 Da LogP 1.16 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)Cc1c[nH]c2ccccc12`
ZINC4219191	1.000	243.1 Da LogP 1.85 TPSA 61.7	✓ Ro5	✓ Clean	`O=C(/C=N/O)Nc1ccccc1Br`
ZINC56742	1.000	209.0 Da LogP 2.83 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(Cl)cc1Cl`
ZINC8450255	1.000	210.3 Da LogP 0.87 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CS[C@@H](c2ccncc2)N1`
ZINC8450256	1.000	210.3 Da LogP 0.87 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CS[C@H](c2ccncc2)N1`
ZINC8450257	1.000	210.3 Da LogP 0.87 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CS[C@@H](c2ccncc2)N1`
ZINC8450258	1.000	210.3 Da LogP 0.87 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CS[C@H](c2ccncc2)N1`
ZINC100499195	0.840	322.4 Da LogP 4.25 TPSA 74.6	✓ Ro5	Alert	`Cc1ccc(C(=O)/C=C(O)\C(O)=C/C(=O)c2ccc(C)cc2)cc1`
ZINC97437884	0.833	209.0 Da LogP 2.83 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(F)cc1Cl`
ZINC3164288	0.821	230.7 Da LogP 3.30 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCSc1ccc(Cl)cc1`
ZINC100161445	0.818	294.3 Da LogP 2.67 TPSA 68.3	✓ Ro5	Alert	`O=C(CC(=O)c1ccccc1)C(=O)CC(=O)c1ccccc1`
ZINC8618485	0.816	246.3 Da LogP 1.72 TPSA 83.0	✓ Ro5	✓ Clean	`O=C(O)CCCCc1nc2ccccc2[nH]c1=O`
ZINC20457627	0.806	340.4 Da LogP 1.26 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CS[C@@H](c2ccc([C@@H]3N[C@H](C(=O)O…`
ZINC20457629	0.806	340.4 Da LogP 1.26 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CS[C@H](c2ccc([C@@H]3N[C@H](C(=O)O)…`
ZINC4625503	0.806	340.4 Da LogP 1.26 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@H](C(=O)O…`
ZINC4694289	0.806	340.4 Da LogP 1.26 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CS[C@H](c2ccc([C@@H]3N[C@H](C(=O)O…`
ZINC4694290	0.806	340.4 Da LogP 1.26 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CS[C@@H](c2ccc([C@@H]3N[C@H](C(=O)…`
ZINC34937992	0.793	265.3 Da LogP 3.10 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1c[nH]c2ccccc12`
ZINC100316664	0.788	222.2 Da LogP 1.40 TPSA 83.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1`
ZINC100339750	0.788	222.2 Da LogP 1.40 TPSA 83.8	✓ Ro5	✓ Clean	`COc1ccc(C(=O)/C=C(/O)C(=O)O)cc1`
ZINC100780514	0.769	252.3 Da LogP 3.76 TPSA 34.1	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)CC(=O)c1ccccc1C`
ZINC101786546	0.767	303.2 Da LogP 3.90 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccc(Br)c1)c1ccccc1`
ZINC1690614	0.765	233.2 Da LogP 1.50 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O`
ZINC33433413	0.763	217.2 Da LogP 0.34 TPSA 88.8	✓ Ro5	✓ Clean	`NC(=O)CCc1nc2ccccc2[nH]c1=O`
ZINC4530702	0.762	224.3 Da LogP 3.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccccc1)c1ccccc1`
ZINC100801778	0.759	382.1 Da LogP 4.67 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccc(Br)c1)c1cccc(Br)c1`
ZINC40086	0.758	209.3 Da LogP 1.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CS[C@@H](c2ccccc2)N1`
ZINC40087	0.758	209.3 Da LogP 1.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CS[C@H](c2ccccc2)N1`
ZINC40088	0.758	209.3 Da LogP 1.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CS[C@@H](c2ccccc2)N1`
ZINC40089	0.758	209.3 Da LogP 1.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CS[C@H](c2ccccc2)N1`
ZINC14455631	0.757	279.3 Da LogP 2.88 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)[C@H](O)Cc1c[nH]c2ccccc12`
ZINC106702864	0.750	280.3 Da LogP 3.81 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)/C=C(\O)C(=O)c2ccc(C)cc2)cc1`
ZINC106903977	0.750	280.3 Da LogP 3.81 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)/C=C(/O)C(=O)c2ccc(C)cc2)cc1`
ZINC38235445	0.750	204.2 Da LogP 0.56 TPSA 79.1	✓ Ro5	✓ Clean	`NC(=O)[C@H](O)Cc1c[nH]c2ccccc12`
ZINC22864076	0.742	239.1 Da LogP 2.03 TPSA 58.9	✓ Ro5	✓ Clean	`NC(=O)c1cc2ccc(Br)cc2[nH]1`
ZINC2513027	0.742	237.3 Da LogP 3.53 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc3[nH]ccc3c2)cc1`
ZINC44376447	0.742	243.1 Da LogP 2.11 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CC(=O)c1cccc(Br)c1`
ZINC82329816	0.742	238.1 Da LogP 3.13 TPSA 32.9	✓ Ro5	✓ Clean	`CC(=O)c1cc2ccc(Br)cc2[nH]1`
ZINC402742	0.733	240.1 Da LogP 2.63 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2cc(Br)ccc2[nH]1`
ZINC109447695	0.727	370.4 Da LogP 4.60 TPSA 68.3	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccc(C(=O)CC(=O)c2ccccc2)cc1)c1ccccc1`
ZINC38436174	0.725	233.2 Da LogP 0.36 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(CCc1nc2ccccc2[nH]c1=O)NO`
ZINC142359	0.724	221.3 Da LogP 3.40 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1c[nH]c2ccccc12`
ZINC575358245	0.722	240.3 Da LogP 4.00 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2cc(C(=O)C=C(C)C)ccc2c1`

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.