Protein profile

KP13_03419

Transketolase domain-containing protein

Genome: KpKP13

Gene: AHE45796.1 Structure source: AlphaFold + ColabFold UniProt A0A486V2P9

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Amino acids 316

Annotations 3

Features 15

PDB binders 11

Druggability 0.545

Overview

Basic information about this protein and its source genome.

Accession: KP13_03419
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45796.1
Status: annotated
Amino acids: 316
Structure source: AlphaFold + ColabFold

2.2.1.7

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:0008661 Catalysis of the reaction: D-glyceraldehyde 3-phosphate + H+ + pyruvate = 1-deoxy-D-xylulose 5-phosphate + CO2.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.251
Human E-value: 9.52e-18
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.32

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 0.545

Structure A0A486V2P9

Pocket Pocket 6

P2Rank 0.032

Structure A0A486V2P9

Pocket Pocket 1

ColabFold model

FPocket 0.637 · Pocket 4

P2Rank 0.024 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 45 / 4744 genomes with a hit

Normalized 0.009

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

2.2.1.7

Gene Ontology (GO)

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:0008661 Catalysis of the reaction: D-glyceraldehyde 3-phosphate + H+ + pyruvate = 1-deoxy-D-xylulose 5-phosphate + CO2.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
176	310	SUPERFAMILY	SSF52922	TK C-terminal domain-like
176	310	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
181	315	Gene3D	G3DSA:3.40.50.920	-
181	315	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
5	170	SMART	SM00861	Transket_pyr_3
5	170	InterPro	IPR005475	Transketolase-like, pyrimidine-binding domain
13	168	Pfam	PF02779	Transketolase, pyrimidine binding domain
13	168	InterPro	IPR005475	Transketolase-like, pyrimidine-binding domain
6	174	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
6	174	InterPro	IPR029061	Thiamin diphosphate-binding fold
4	178	Gene3D	G3DSA:3.40.50.970	-
181	287	Pfam	PF02780	Transketolase, C-terminal domain
181	287	InterPro	IPR033248	Transketolase, C-terminal domain
13	163	CDD	cd07033	TPP_PYR_DXS_TK_like
8	311	PANTHER	PTHR43825	PYRUVATE DEHYDROGENASE E1 COMPONENT

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_A0A486V2P9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03419	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
6				0.545
5				0.527
2				0.496

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
4				0.637

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.

91 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
1U0	4KXY	P29401	483.4 Da LogP 1.12 TPSA 205.5	1 viol.	✓ Clean	`Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(O)…`
1Y7	4KXX	P29401	292.2 Da LogP -4.11 TPSA 188.1	1 viol.	✓ Clean	`C([C@@H]([C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O…`
4MV	1UMC	Q5SLR3	116.2 Da LogP 1.51 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC(=O)O`
BTB	3M49	A0A6L7H165	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
DX5	4KXW	P29401	232.1 Da LogP -2.83 TPSA 147.7	1 viol.	✓ Clean	`C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O`
HTL	6OUW	Q9RUB5	467.4 Da LogP 1.04 TPSA 186.0	✓ Ro5	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(…`
PG5	3M49	A0A6L7H165	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
PYR	3DV0	P21874	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
S6P	4KXU	P29401	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)…`
T6F	6HA3	P29401	685.5 Da LogP -2.79 TPSA 336.9	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H…`
TDK	6OUV	Q9RUB5	563.4 Da LogP 0.84 TPSA 235.7	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)[P@@](=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL403691	P29401	8.33	306.4 Da LogP 1.78 TPSA 69.1	✓ Ro5	✓ Clean	`CC(=O)OCCc1sc[n+](Cc2ccc(C)nc2N)c1C`
CHEMBL255603	P29401	8.15	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(N)nc1`
CHEMBL271044	P29401	8.08	278.4 Da LogP 1.52 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1cc(C)c(C[n+]2csc(CCO)c2C)c(N)n1`
CHEMBL256627	P29401	8.06	278.4 Da LogP 1.47 TPSA 63.0	✓ Ro5	✓ Clean	`CCc1ccc(C[n+]2csc(CCO)c2C)c(N)n1`
CHEMBL270613	P29401	8.05	284.8 Da LogP 1.56 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N`
CHEMBL401948	P29401	8.05	320.2 Da LogP -1.44 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N.[Cl-]`
0YN	P29401	7.92	263.4 Da LogP 1.86 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1c(csc1CCO)Cc2cnc(nc2N)C`
TZD	P29401	7.80	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`
CHEMBL252086	P29401	7.75	299.8 Da LogP -1.78 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]`
CHEMBL403212	P29401	7.68	292.4 Da LogP 1.78 TPSA 63.0	✓ Ro5	✓ Clean	`CCc1sc(CCO)c(C)[n+]1Cc1ccc(C)nc1N`
CHEMBL401817	P29401	7.66	424.3 Da LogP 1.45 TPSA 156.1	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)…`
CHEMBL256831	P29401	7.64	307.4 Da LogP 0.86 TPSA 92.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(C[n+]2csc(CCO)c2C)c(N)n1`
CHEMBL402329	P29401	7.60	278.4 Da LogP 1.52 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2c(C)sc(CCO)c2C)c(N)n1`
CHEMBL402566	P29401	7.60	280.4 Da LogP 0.40 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCO)c2CO)c(N)n1`
CHEMBL255340	P29401	7.57	280.4 Da LogP 0.70 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc([C@@H](O)CO)c2C)c(N)n1`
CHEMBL252441	P29401	7.55	313.9 Da LogP -1.47 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2c(C)sc(CCO)c2C)c(N)n1.[Cl-]`
CHEMBL258077	P29401	7.55	280.4 Da LogP 0.70 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc([C@H](O)CO)c2C)c(N)n1`
CHEMBL256454	P29401	7.54	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCO)c2)c(N)n1`
CHEMBL255339	P29401	7.52	308.4 Da LogP 1.27 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2c(C(C)O)sc(CCO)c2C)c(N)n1`
CHEMBL270632	P29401	7.44	264.4 Da LogP 1.21 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2cc(CCO)sc2C)c(N)n1`
CHEMBL403365	P29401	7.44	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cccnc1N`
CHEMBL255541	P29401	7.40	278.4 Da LogP 1.47 TPSA 63.0	✓ Ro5	✓ Clean	`CCc1c(CCO)sc[n+]1Cc1ccc(C)nc1N`
CHEMBL255542	P29401	7.28	280.4 Da LogP 0.70 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(C(O)CO)c2C)c(N)n1`
CHEMBL429246	P29401	7.24	275.4 Da LogP 0.78 TPSA 86.8	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(C#N)nc1N`
CHEMBL271521	P29401	7.19	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cnccc1N`
CHEMBL270168	P29401	6.98	318.3 Da LogP 1.92 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1N`
CHEMBL252637	P29401	6.96	285.8 Da LogP -2.09 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cccnc1N.[Cl-]`
CHEMBL270384	P29401	6.96	376.2 Da LogP 1.51 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cc(I)cnc1N`
CHEMBL2104121	Q9RUB5	6.94	460.8 Da LogP -2.15 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)…`
CHEMBL430409	P29401	6.77	423.3 Da LogP 1.56 TPSA 148.7	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(C)(=O)OP(=O)(O)O)c2C)c(N)…`

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	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC8215517	0.981	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC2516111	0.958	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO`
ZINC2522704	0.958	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC3869812	0.958	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC1532839	0.852	345.3 Da LogP 0.72 TPSA 122.4	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1`
ZINC13520374	0.807	426.3 Da LogP 0.97 TPSA 163.2	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC5975509	0.731	202.1 Da LogP -2.19 TPSA 127.5	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H](O)[C@H](O)CO`
ZINC5159740	0.690	307.4 Da LogP 1.18 TPSA 82.0	✓ Ro5	✓ Clean	`CC(=O)OCCc1sc[n+](Cc2cnc(C)nc2N)c1C`
ZINC140264883	0.688	223.3 Da LogP -0.43 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCON`
ZINC143705779	0.688	443.5 Da LogP -0.34 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC33358855	0.688	207.3 Da LogP -0.36 TPSA 62.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCN`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44583772	0.688	356.5 Da LogP 0.66 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCS`
ZINC5024003	0.688	251.3 Da LogP -0.34 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCN`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC575432090	0.688	355.4 Da LogP -0.38 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCON`
ZINC575432265	0.688	399.5 Da LogP -0.36 TPSA 109.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC71254558	0.688	444.6 Da LogP 0.70 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC71254563	0.688	488.6 Da LogP 0.71 TPSA 92.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC80685077	0.688	427.5 Da LogP -0.28 TPSA 109.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC83253927	0.688	400.5 Da LogP 0.68 TPSA 73.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC83253930	0.688	224.3 Da LogP 0.61 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCS`
ZINC83253936	0.688	383.5 Da LogP -0.29 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC90556279	0.688	295.4 Da LogP -0.33 TPSA 81.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCN`
ZINC90556280	0.688	339.4 Da LogP -0.31 TPSA 90.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCN`
ZINC90556286	0.688	312.4 Da LogP 0.65 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCS`
ZINC90556287	0.688	268.4 Da LogP 0.63 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCS`
ZINC96503353	0.688	471.6 Da LogP -0.26 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC1569986051	0.672	324.5 Da LogP 1.50 TPSA 88.8	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=N)S)c2C)c(N)n1`
ZINC65748831	0.667	345.4 Da LogP 0.43 TPSA 119.3	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOS(=O)(=O)O)c2C)c(N)n1`
ZINC113456917	0.647	220.3 Da LogP 1.48 TPSA 36.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOC`
ZINC146934560	0.647	397.5 Da LogP -0.03 TPSA 85.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCNCCOCCOCCOCCOC`
ZINC218810670	0.647	308.4 Da LogP 1.52 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOCCOCCOC`
ZINC33506597	0.647	309.4 Da LogP -0.06 TPSA 67.4	✓ Ro5	✓ Clean	`COCCOCCOCCNCCOCCOCCOC`
ZINC34303570	0.647	264.4 Da LogP 1.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOCCOC`
ZINC3860567	0.647	323.4 Da LogP 0.28 TPSA 58.6	✓ Ro5	✓ Clean	`COCCOCCN(CCOCCOC)CCOCCOC`
ZINC5701149	0.647	221.3 Da LogP -0.10 TPSA 49.0	✓ Ro5	✓ Clean	`COCCOCCNCCOCCOC`
ZINC49153	0.643	265.4 Da LogP 0.61 TPSA 75.9	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1`
ZINC2013445	0.636	214.3 Da LogP 4.24 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCCCCCCCCC(=O)O`

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.