Protein profile

KP13_02344

moeB family protein

Genome: KpKP13

Gene: AHE42914.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GWY0

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Amino acids 273

Annotations 5

Features 13

PDB binders 10

Druggability 0.751

Overview

Basic information about this protein and its source genome.

Accession: KP13_02344
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42914.1
Status: annotated
Amino acids: 273
Structure source: AlphaFold + ColabFold

GO:0008641 Catalysis of the activation of small proteins, such as ubiquitin or ubiquitin-like proteins, through the formation of an ATP-dependent high-energy thiolester bond. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0061503 Catalysis of the ATP-dependent dehydration of t6A to form cyclic t6A. GO:0061504 The chemical reactions and pathways resulting in the formation of cyclic threonylcarbamoyladenosine, a modified nucleoside found in some tRNA molecules.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.333
Human E-value: 1.93e-08
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 57.588
DEG E-value: 6.72e-113
Localization: Cytoplasmic
ColabFold pLDDT: 93.81

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 0.751

Structure A0A0H3GWY0

Pocket Pocket 19

P2Rank 0.961

Structure A0A0H3GWY0

Pocket Pocket 1

ColabFold model

FPocket 0.19 · Pocket 8

P2Rank 0.943 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 176 / 4744 genomes with a hit

Normalized 0.037

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0008641 Catalysis of the activation of small proteins, such as ubiquitin or ubiquitin-like proteins, through the formation of an ATP-dependent high-energy thiolester bond.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0061503 Catalysis of the ATP-dependent dehydration of t6A to form cyclic t6A.
GO:0061504 The chemical reactions and pathways resulting in the formation of cyclic threonylcarbamoyladenosine, a modified nucleoside found in some tRNA molecules.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
238	257	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	263	Pfam	PF00899	ThiF family
18	263	InterPro	IPR000594	THIF-type NAD/FAD binding fold
1	268	FunFam	G3DSA:3.40.50.720:FF:000096	tRNA cyclic N6-threonylcarbamoyladenosine(37) synthase TcdA
1	237	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
20	257	CDD	cd00755	YgdL_like
235	257	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	261	SUPERFAMILY	SSF69572	Activating enzymes of the ubiquitin-like proteins
10	261	InterPro	IPR035985	Ubiquitin-activating enzyme
1	271	Gene3D	G3DSA:3.40.50.720	-
258	273	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
7	267	PANTHER	PTHR43267	TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE
7	267	InterPro	IPR045886	ThiF/MoeB/HesA family

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_A0A0H3GWY0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02344	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
19				0.751

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				29.05	0.929

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				23.27	0.887

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
61T	5L6J	P22515	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@@H]4C[C…`
6O2	5L6H	P22515	446.4 Da LogP -0.61 TPSA 174.7	1 viol.	✓ Clean	`C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=…`
8E7	5UM6	O94609	217.4 Da LogP 3.65 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCS`
8EA	5UM6	O94609	374.1 Da LogP 6.95 TPSA 12.0	1 viol.	✓ Clean	`CCCCCCCCCCNCCSSCc1ccc(cc1)Cl`
B39	5L6I	P22515	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@…`
FHJ	6CWY	Q9UBT2	421.5 Da LogP 3.30 TPSA 73.9	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([…`
JZU	6O82	O94609	345.3 Da LogP -3.18 TPSA 191.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
PG0	4II2	O94609	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
POP	6DC6	P22314	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
VMX	6O83	O94609	387.4 Da LogP -2.70 TPSA 191.5	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL5747752	P22314	7.26	523.6 Da LogP 1.37 TPSA 169.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(C(…`
CHEMBL5759269	P22314	7.26	419.5 Da LogP 0.14 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4)…`
CHEMBL5768102	P22314	7.26	470.5 Da LogP 0.69 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cnc5ccc…`
CHEMBL5780833	P22314	7.26	488.4 Da LogP 1.45 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(Cl)…`
CHEMBL5803994	P22314	7.26	488.4 Da LogP 0.55 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccnc(C(…`
CHEMBL5828810	P22314	7.26	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(SC(…`
CHEMBL5832385	P22314	7.26	519.5 Da LogP 1.75 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4S…`
CHEMBL5864078	P22314	7.26	420.5 Da LogP -0.47 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccn4)…`
CHEMBL5887314	P22314	7.26	489.6 Da LogP 0.81 TPSA 161.3	✓ Ro5	✓ Clean	`CC1(C)COc2c(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O…`
CHEMBL5918592	P22314	7.26	488.4 Da LogP 0.55 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(C(…`
CHEMBL5940945	P22314	7.26	509.6 Da LogP 1.73 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(Cc…`
CHEMBL5954380	P22314	7.26	493.5 Da LogP 1.22 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc(C(F…`
CHEMBL5958476	P22314	7.26	511.6 Da LogP 1.93 TPSA 161.3	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccccc4O…`
CHEMBL5971124	P22314	7.26	458.5 Da LogP 0.62 TPSA 167.9	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4ccc5[nH…`
CHEMBL5997651	P22314	7.26	510.0 Da LogP 2.01 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc5ccc(…`
CHEMBL6003529	P22314	7.26	511.6 Da LogP 1.93 TPSA 161.3	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(Oc…`
CHEMBL6053122	P22314	7.26	538.4 Da LogP 2.60 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4c(Cl)cc…`
CHEMBL6065415	P22314	7.26	503.6 Da LogP 1.92 TPSA 152.1	1 viol.	✓ Clean	`CCc1ccc2sc(-c3cc4nccc(N[C@@H]5C[C@H](COS(N)(=O)…`
CHEMBL5177755	P22314	7.18	572.6 Da LogP 1.41 TPSA 187.7	2 viol.	✓ Clean	`COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C…`
CHEMBL5175806	P22314	6.35	506.5 Da LogP -0.64 TPSA 187.8	1 viol.	✓ Clean	`CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=…`
CHEMBL5743820	P22314	6.26	453.9 Da LogP 0.79 TPSA 152.1	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5762899	P22314	6.26	483.9 Da LogP 0.80 TPSA 161.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cc3nc(Cl)cc(N[C@@H]4C[C@H](COS(N)(=O…`
CHEMBL5769060	P22314	6.26	554.0 Da LogP 2.40 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2c(Cl)cnc3cc(-c4ccc…`
CHEMBL5793677	P22314	6.26	433.5 Da LogP 0.45 TPSA 152.1	✓ Ro5	✓ Clean	`Cc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H…`
CHEMBL5799754	P22314	6.26	504.0 Da LogP 1.95 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5866556	P22314	6.26	532.8 Da LogP 1.55 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL5929395	P22314	6.26	433.5 Da LogP 0.45 TPSA 152.1	✓ Ro5	✓ Clean	`Cc1cnc2cc(-c3ccccc3)nn2c1N[C@@H]1C[C@H](COS(N)(…`
CHEMBL5960054	P22314	6.26	588.4 Da LogP 3.06 TPSA 152.1	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2c(Cl)cnc3c(Cl)c(-c…`
CHEMBL6054356	P22314	6.26	454.9 Da LogP 0.19 TPSA 165.0	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Cl)nc3cc(-c4ccc…`
CHEMBL2017005	Q8TBC4	—	462.5 Da LogP -0.24 TPSA 174.7	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc…`
CHEMBL2017007	Q8TBC4	—	430.5 Da LogP -0.34 TPSA 174.7	1 viol.	✓ Clean	`CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC169303181	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@H]4CCc5cc…`
ZINC1736661	1.000	217.4 Da LogP 3.65 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCS`
ZINC195500401	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@@H]4CCc5c…`
ZINC255988279	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@@H]4CCc5c…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC58660702	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5c…`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC72190143	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@@H]4CCc5…`
ZINC84635086	1.000	462.5 Da LogP -0.24 TPSA 174.7	1 viol.	✓ Clean	`NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc…`
ZINC95616587	1.000	443.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)OC[C@@H]1C[C@H](n2ccc3c(N[C@H]4CCc5cc…`
ZINC135730119	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC25995248	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC36271892	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC3780890	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC504656674	0.761	383.4 Da LogP 0.54 TPSA 125.6	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncn…`
ZINC95079892	0.742	364.4 Da LogP 2.84 TPSA 83.2	✓ Ro5	✓ Clean	`OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncn…`
ZINC100027350	0.737	227.4 Da LogP 4.91 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCNCCCCCCC`
ZINC1724011	0.737	213.4 Da LogP 4.52 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCNCCCCCCC`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC100050955	0.700	327.6 Da LogP 4.48 TPSA 36.1	✓ Ro5	✓ Clean	`CCCCCCCCNCCNCCNCCCCCCCC`
ZINC100924963	0.700	284.5 Da LogP 4.89 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCCCCCNCCNCCCCCCCC`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC35052519	0.700	228.4 Da LogP 3.33 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCCCNCCNCCCCCC`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC575432150	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`
ZINC1857524240	0.652	207.3 Da LogP -0.75 TPSA 60.0	✓ Ro5	✓ Clean	`COCCNCCOCCOCCO`
ZINC4977317	0.650	228.4 Da LogP 3.33 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCNCCCCCCNCCCC`
ZINC12405780	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732	0.645	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC39645969	0.622	398.4 Da LogP 0.12 TPSA 151.6	✓ Ro5	✓ Clean	`Nc1nc(N[C@H]2CCc3ccccc32)c2ncn([C@@H]3O[C@H](CO…`
ZINC39645970	0.622	398.4 Da LogP 0.12 TPSA 151.6	✓ Ro5	✓ Clean	`Nc1nc(N[C@@H]2CCc3ccccc32)c2ncn([C@@H]3O[C@H](C…`
ZINC100016239	0.609	200.4 Da LogP 2.55 TPSA 24.1	✓ Ro5	✓ Clean	`CCCCCCCNCCCNCC`
ZINC100967545	0.609	256.5 Da LogP 4.24 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCN`

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.