Protein profile

VK055_2778

3D-(3,5/4)-trihydroxycyclohexane-1,2-dione hydrolase

Genome: KpATCC43816

Gene: iolD AIK81367.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLT3

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Amino acids 646

Annotations 5

Features 23

PDB binders 19

Druggability 0.87

Overview

Basic information about this protein and its source genome.

Accession: VK055_2778
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: iolD AIK81367.1
Status: annotated
Amino acids: 646
Structure source: AlphaFold + ColabFold

GO:0016823 Catalysis of the hydrolysis of any carbon-carbon bond in a ketonic substance, a substance containing a keto (C=O) group. 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:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases. GO:0019310 The chemical reactions and pathways resulting in the breakdown of inositol, 1,2,3,4,5,6-cyclohexanehexol, a growth factor for animals and microorganisms. GO:0000287 Binding to a magnesium (Mg) ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.818
Human E-value: 1.05e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 26.976
Localization: Cytoplasmic
ColabFold pLDDT: 97.3

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 0.87

Structure A0A0H3GLT3

Pocket Pocket 9

P2Rank 0.838

Structure A0A0H3GLT3

Pocket Pocket 1

ColabFold model

FPocket 0.992 · Pocket 1

P2Rank 0.839 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 241 / 4744 genomes with a hit

Normalized 0.051

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016823 Catalysis of the hydrolysis of any carbon-carbon bond in a ketonic substance, a substance containing a keto (C=O) group.
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:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
GO:0019310 The chemical reactions and pathways resulting in the breakdown of inositol, 1,2,3,4,5,6-cyclohexanehexol, a growth factor for animals and microorganisms.
GO:0000287 Binding to a magnesium (Mg) ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
185	367	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
185	367	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
419	630	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
419	630	InterPro	IPR029061	Thiamin diphosphate-binding fold
214	393	Gene3D	G3DSA:3.40.50.1220	-
409	641	Gene3D	G3DSA:3.40.50.970	-
478	497	ProSitePatterns	PS00187	Thiamine pyrophosphate enzymes signature.
478	497	InterPro	IPR000399	TPP-binding enzyme, conserved site
3	208	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
3	208	InterPro	IPR029061	Thiamin diphosphate-binding fold
442	601	Pfam	PF02775	Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
442	601	InterPro	IPR011766	Thiamine pyrophosphate enzyme, TPP-binding
5	644	NCBIfam	TIGR04377	3D-(3,5/4)-trihydroxycyclohexane-1,2-dione acylhydrolase (decyclizing)
5	644	InterPro	IPR030817	3,5/4-Trihydroxycyclohexa-1,2-dione hydrolase
220	353	Pfam	PF00205	Thiamine pyrophosphate enzyme, central domain
220	353	InterPro	IPR012000	Thiamine pyrophosphate enzyme, central domain
10	188	CDD	cd07035	TPP_PYR_POX_like
7	196	Pfam	PF02776	Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
7	196	InterPro	IPR012001	Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain
421	624	CDD	cd02003	TPP_IolD
5	608	PANTHER	PTHR18968	THIAMINE PYROPHOSPHATE ENZYMES
5	608	InterPro	IPR045229	Thiamine pyrophosphate enzyme
3	209	Gene3D	G3DSA:3.40.50.970	-

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_A0A0H3GLT3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2778	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
9				0.87
2				0.676

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	25.62	0.908
2	10.41	0.559
3	2.94	0.095
4	1.2	0.01
5	0.49	0.0

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				0.992
27				0.794
3				0.406

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	16.05	0.769
2	11.08	0.594
3	10.69	0.574
4	1.48	0.021

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.

77 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`
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…`
CIE	1N0H	P07342	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC`
CO2	6BD3	P07342	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
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`
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`
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@@](…`
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
60G	P07342	8.36	410.4 Da LogP 0.93 TPSA 145.8	✓ Ro5	✓ Clean	`COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC`
CHEMBL401913	J7HAW4	7.64	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
1CS	A7XBP7	7.52	357.8 Da LogP 1.35 TPSA 123.2	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl`
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…`
1SM	P07342	7.29	364.4 Da LogP 1.39 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C`
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`
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
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)…`
ZINC1854808	1.000	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)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`
ZINC186159	0.792	337.4 Da LogP 1.01 TPSA 123.2	✓ Ro5	✓ Clean	`COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
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…`
ZINC103209083	0.761	336.3 Da LogP 0.99 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC2522710	0.760	238.3 Da LogP 3.50 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCOP(=O)(O)OCCCCC`
ZINC3176576	0.744	320.4 Da LogP 1.91 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC300799	0.711	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1`
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`
ZINC8215517	0.656	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC1577196	0.654	210.2 Da LogP 2.72 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(O)OCCCC`
ZINC13544772	0.652	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OP(=O)(O)O`
ZINC103195583	0.645	404.2 Da LogP 2.25 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12`
ZINC3848736	0.633	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC2579357	0.630	248.1 Da LogP 1.26 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)CCO[P@](=O)(O)OP(=O)(O)O`
ZINC3639593	0.625	365.4 Da LogP 0.79 TPSA 140.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1`
ZINC3848734	0.608	336.4 Da LogP 1.61 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC8215654	0.607	246.1 Da LogP 1.18 TPSA 113.3	✓ Ro5	✓ Clean	`C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O`
ZINC45921737	0.600	235.0 Da LogP 0.97 TPSA 51.8	✓ Ro5	✓ Clean	`Cc1ncc(I)c(N)n1`
ZINC221542346	0.593	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	0.593	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	0.593	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	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC754111	0.592	425.5 Da LogP 3.16 TPSA 104.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccccc…`
ZINC13540298	0.588	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…`
ZINC113027531	0.576	310.4 Da LogP 3.58 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C`
ZINC1644960	0.576	203.2 Da LogP -0.24 TPSA 106.2	✓ Ro5	✓ Clean	`Cc1ncc(CS(=O)(=O)O)c(N)n1`
ZINC217410460	0.576	338.4 Da LogP 4.36 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC3649862	0.576	296.4 Da LogP 3.19 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C`
ZINC43562168	0.576	352.5 Da LogP 4.75 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC58660415	0.576	324.4 Da LogP 3.97 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC388870	0.566	328.2 Da LogP 3.14 TPSA 89.0	✓ Ro5	✓ Clean	`COc1nc(C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1`
ZINC15020471	0.565	232.1 Da LogP 1.39 TPSA 93.1	✓ Ro5	✓ Clean	`CCO[P@@](=O)(O)C[P@](=O)(O)OCC`
ZINC87489300	0.561	319.3 Da LogP -0.56 TPSA 116.6	✓ Ro5	✓ Clean	`CCOC(=O)CNS(=O)(=O)c1c(C(=O)OCC)cnn1C`
ZINC1532839	0.561	345.3 Da LogP 0.72 TPSA 122.4	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1`
ZINC1061537	0.559	247.3 Da LogP 1.76 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1cnc(SCc2cnc(C)nc2N)nc1`
ZINC3878521	0.559	201.3 Da LogP 0.70 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2ccccc2)c(N)n1`
ZINC6745052	0.558	243.2 Da LogP 0.21 TPSA 100.5	✓ Ro5	✓ Clean	`CC(=O)NS(=O)(=O)c1ccccc1C(=O)O`
ZINC6827739	0.550	258.0 Da LogP -0.69 TPSA 170.8	✓ Ro5	✓ Clean	`O=P(O)(O)OP(=O)(O)OP(=O)(O)O`
ZINC754110	0.549	397.5 Da LogP 3.24 TPSA 113.1	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(-c3ccccc3)cc2…`
ZINC14985466	0.547	233.2 Da LogP -0.76 TPSA 104.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnn(C)c1S(N)(=O)=O`
ZINC754132	0.547	411.5 Da LogP 3.17 TPSA 104.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)N(Cc2ccccc2)c2ccccc2…`
ZINC455281	0.545	242.3 Da LogP 2.74 TPSA 66.9	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)Nc2ccccc2)n1`
ZINC251478	0.543	215.3 Da LogP 1.01 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1cc[n+](Cc2cnc(C)nc2N)cc1`
ZINC619990	0.543	261.4 Da LogP 2.07 TPSA 77.6	✓ Ro5	✓ Clean	`Cc1cc(C)nc(SCc2cnc(C)nc2N)n1`
ZINC6614885	0.543	231.3 Da LogP 2.66 TPSA 51.8	✓ Ro5	✓ Clean	`Cc1ncc(CSc2ccccc2)c(N)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.