Protein profile

KP13_02199

Lysyl-tRNA synthetase

Genome: KpKP13

Gene: AHE42768.1 lysS Structure source: AlphaFold + ColabFold UniProt A0A0H3H2L3

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Amino acids 505

Annotations 13

Features 38

PDB binders 18

Druggability 0.799

Overview

Basic information about this protein and its source genome.

Accession: KP13_02199
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42768.1 lysS
Status: annotated
Amino acids: 505
Structure source: AlphaFold + ColabFold

6.1.1.6

GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0003676 Binding to a nucleic acid. GO:0006430 The process of coupling lysine to lysyl-tRNA, catalyzed by lysyl-tRNA synthetase. The lysyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a lysine-accetping tRNA. GO:0006418 The synthesis of aminoacyl tRNA by the formation of an ester bond between the 3'-hydroxyl group of the most 3' adenosine of the tRNA and the alpha carboxylic acid group of an amino acid, to be used in ribosome-mediated polypeptide synthesis. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 53.75
Human E-value: 2.09e-18
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 94.653
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.19

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 0.799

Structure A0A0H3H2L3

Pocket Pocket 1

P2Rank 0.947

Structure A0A0H3H2L3

Pocket Pocket 1

ColabFold model

FPocket 0.659 · Pocket 1

P2Rank 0.923 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 1485 / 4744 genomes with a hit

Normalized 0.313

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 12 GO

Enzyme Commission (EC)

6.1.1.6

Gene Ontology (GO)

GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0003676 Binding to a nucleic acid.
GO:0006430 The process of coupling lysine to lysyl-tRNA, catalyzed by lysyl-tRNA synthetase. The lysyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a lysine-accetping tRNA.
GO:0006418 The synthesis of aminoacyl tRNA by the formation of an ester bond between the 3'-hydroxyl group of the most 3' adenosine of the tRNA and the alpha carboxylic acid group of an amino acid, to be used in ribosome-mediated polypeptide synthesis.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0004824 Catalysis of the reaction: ATP + L-lysine + tRNA(Lys) = AMP + diphosphate + L-lysyl-tRNA(Lys).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0042803 Binding to an identical protein to form a homodimer.
GO:0000049 Binding to a transfer RNA.

Sequence Features

Domain/signature hits from InterPro and related databases.

38 records

Show feature table

Start	End	DB	Term	Name
12	32	Coils	Coil	Coil
155	501	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
155	501	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
262	279	PRINTS	PR00982	Lysyl-tRNA synthetase signature
262	279	InterPro	IPR018149	Lysyl-tRNA synthetase, class II, C-terminal
215	231	PRINTS	PR00982	Lysyl-tRNA synthetase signature
215	231	InterPro	IPR018149	Lysyl-tRNA synthetase, class II, C-terminal
199	209	PRINTS	PR00982	Lysyl-tRNA synthetase signature
199	209	InterPro	IPR018149	Lysyl-tRNA synthetase, class II, C-terminal
244	257	PRINTS	PR00982	Lysyl-tRNA synthetase signature
244	257	InterPro	IPR018149	Lysyl-tRNA synthetase, class II, C-terminal
386	402	PRINTS	PR00982	Lysyl-tRNA synthetase signature
386	402	InterPro	IPR018149	Lysyl-tRNA synthetase, class II, C-terminal
184	503	ProSiteProfiles	PS50862	Aminoacyl-transfer RNA synthetases class-II family profile.
184	503	InterPro	IPR006195	Aminoacyl-tRNA synthetase, class II
67	174	CDD	cd04322	LysRS_N
67	174	InterPro	IPR044136	Lysine-tRNA ligase, class II, N-terminal
177	503	CDD	cd00775	LysRS_core
177	503	InterPro	IPR018149	Lysyl-tRNA synthetase, class II, C-terminal
68	146	Pfam	PF01336	OB-fold nucleic acid binding domain
68	146	InterPro	IPR004365	OB-fold nucleic acid binding domain, AA-tRNA synthetase-type
21	505	Hamap	MF_00252	Lysine--tRNA ligase [lysS].
21	505	InterPro	IPR002313	Lysine-tRNA ligase, class II
13	155	SUPERFAMILY	SSF50249	Nucleic acid-binding proteins
13	155	InterPro	IPR012340	Nucleic acid-binding, OB-fold
15	155	FunFam	G3DSA:2.40.50.140:FF:000024	Lysine--tRNA ligase
162	502	SUPERFAMILY	SSF55681	Class II aaRS and biotin synthetases
162	502	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
162	501	Pfam	PF00152	tRNA synthetases class II (D, K and N)
162	501	InterPro	IPR004364	Aminoacyl-tRNA synthetase, class II (D/K/N)
1	505	PIRSF	PIRSF039101	LysRS2
1	505	InterPro	IPR034762	Bacterial/eukaryotic lysine-tRNA ligase, class II
14	505	NCBIfam	TIGR00499	lysine--tRNA ligase
14	505	InterPro	IPR002313	Lysine-tRNA ligase, class II
15	154	Gene3D	G3DSA:2.40.50.140	-
15	154	InterPro	IPR012340	Nucleic acid-binding, OB-fold
4	505	PANTHER	PTHR42918	LYSYL-TRNA SYNTHETASE
156	501	FunFam	G3DSA:3.30.930.10:FF:000001	Lysine--tRNA ligase

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_A0A0H3H2L3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02199	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
1				0.799
23				0.467

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	27.46	0.921
2	2.25	0.056
3	1.15	0.009

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				0.659
26				0.305
23				0.202

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	18.66	0.827
2	4.07	0.163
3	1.68	0.029

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.

70 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
45A	6ILD	Q15046	345.3 Da LogP -1.14 TPSA 165.8	✓ Ro5	✓ Clean	`CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c…`
9X0	6AGT	Q8IDJ8	285.3 Da LogP 3.10 TPSA 59.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3`
ACP	1E22	P0A8N5	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ADN	6BNI	Q5CR27	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
APC	4DPG	Q15046	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
B4P	5YZX	P0A8N5	836.4 Da LogP -2.45 TPSA 434.0	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
D4O	6KA6	W7JP72	290.4 Da LogP 3.40 TPSA 66.8	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O…`
D4U	6KAB	W7JP72	276.3 Da LogP 3.15 TPSA 66.8	✓ Ro5	✓ Clean	`c1c(cc(c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O`
D4X	6KBF	W7JP72	289.4 Da LogP 2.97 TPSA 69.6	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)N2)O…`
D5F	6KCN	W7JP72	288.3 Da LogP 3.57 TPSA 70.7	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@@H](C1)CC2=Cc3cc(cc(c3C(=O)O2)O)O`
D5O	6KCT	W7JP72	274.3 Da LogP 3.33 TPSA 70.7	✓ Ro5	✓ Clean	`c1c(cc(c2c1C=C(OC2=O)CC3CCCCC3)O)O`
EZ3	6M0T	Q8IDJ8	308.3 Da LogP 1.50 TPSA 96.2	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@@H](O1)[C@H]([C@H]2Cc3cc(cc(c3C(=O…`
F6O	7BT5	Q8IDJ8	580.8 Da LogP 3.77 TPSA 115.8	2 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N…`
FYB	6HCU	Q8IDJ8	355.3 Da LogP 2.60 TPSA 79.5	✓ Ro5	✓ Clean	`c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCC(CC3)(F)F)O`
KAA	3E9H	Q9RHV9	474.5 Da LogP -3.14 TPSA 243.8	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
KRS	4PG3	Q8IDJ8	292.3 Da LogP 2.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O…`
LYN	3A74	Q9RHV9	146.2 Da LogP -1.79 TPSA 96.8	✓ Ro5	✓ Clean	`C(CC[NH3+])C[C@@H](C(=O)N)N`
XAH	3E9I	Q9RHV9	490.4 Da LogP -2.35 TPSA 256.2	2 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
CHEMBL4211492	Q8IDJ8	6.54	292.3 Da LogP 2.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)…`
GUI	Q15046	6.54	614.2 Da LogP 5.02 TPSA 102.9	2 viol.	✓ Clean	`CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)…`

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
ZINC1772635095	1.000	355.3 Da LogP 2.60 TPSA 79.5	✓ Ro5	✓ Clean	`O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1`
ZINC203258028	1.000	292.3 Da LogP 2.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)…`
ZINC28539087	1.000	292.3 Da LogP 2.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1`
ZINC45301277	1.000	292.3 Da LogP 2.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2…`
ZINC5735691	1.000	292.3 Da LogP 2.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2…`
ZINC5735704	1.000	292.3 Da LogP 2.53 TPSA 76.0	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O…`
ZINC105469665	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC12360002	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13518964	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224	0.754	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC3219369	0.735	343.4 Da LogP 2.65 TPSA 85.6	✓ Ro5	✓ Clean	`O=C(COC(=O)c1cc(=O)c2ccccc2o1)NCC1CCCCC1`
ZINC31475423	0.726	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC67822081	0.717	342.4 Da LogP 2.89 TPSA 62.6	✓ Ro5	✓ Clean	`CC(C)CN1CCC[C@H](CNC(=O)c2cc(=O)c3ccccc3o2)C1`
ZINC67822082	0.717	342.4 Da LogP 2.89 TPSA 62.6	✓ Ro5	✓ Clean	`CC(C)CN1CCC[C@@H](CNC(=O)c2cc(=O)c3ccccc3o2)C1`

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.