Protein profile

VK055_2796

valine--tRNA ligase

Genome: KpATCC43816

Gene: valS AIK81385.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQW8

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Amino acids 951

Annotations 10

Features 55

PDB binders 3

Druggability 0.226

Overview

Basic information about this protein and its source genome.

Accession: VK055_2796
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: valS AIK81385.1
Status: annotated
Amino acids: 951
Structure source: AlphaFold + ColabFold

6.1.1.9

GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0006438 The process of coupling valine to valyl-tRNA, catalyzed by valyl-tRNA synthetase. The valyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a valine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification. 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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 50.0
Human E-value: 4.16e-63
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 96.215
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.29

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 0.226

Structure A0A0H3GQW8

Pocket Pocket 18

P2Rank 0.934

Structure A0A0H3GQW8

Pocket Pocket 1

ColabFold model

FPocket 0.342 · Pocket 24

P2Rank 0.94 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 222 / 4744 genomes with a hit

Normalized 0.047

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

6.1.1.9

Gene Ontology (GO)

GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0006438 The process of coupling valine to valyl-tRNA, catalyzed by valyl-tRNA synthetase. The valyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a valine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification.
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: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: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:0004832 Catalysis of the reaction: L-valine + ATP + tRNA(Val) = L-valyl-tRNA(Val) + AMP + diphosphate + 2 H+.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Sequence Features

Domain/signature hits from InterPro and related databases.

55 records

Show feature table

Start	End	DB	Term	Name
518	951	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
499	517	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
331	555	FunFam	G3DSA:3.40.50.620:FF:000146	Valine--tRNA ligase
1	932	NCBIfam	TIGR00422	valine--tRNA ligase
1	932	InterPro	IPR002303	Valine-tRNA ligase
1	498	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
884	947	SUPERFAMILY	SSF46589	tRNA-binding arm
884	947	InterPro	IPR010978	Class I and II aminoacyl-tRNA synthetase, tRNA-binding arm
42	53	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
42	53	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
3	200	FunFam	G3DSA:3.40.50.620:FF:000032	Valine--tRNA ligase
924	951	Coils	Coil	Coil
674	824	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
674	824	InterPro	IPR013155	Methionyl/Valyl/Leucyl/Isoleucyl-tRNA synthetase, anticodon-binding
1	940	PANTHER	PTHR11946	VALYL-TRNA SYNTHETASES
1	940	InterPro	IPR002303	Valine-tRNA ligase
1	949	Hamap	MF_02004	Valine--tRNA ligase [valS].
1	949	InterPro	IPR002303	Valine-tRNA ligase
578	817	Gene3D	G3DSA:1.10.730.10	-
630	764	CDD	cd07962	Anticodon_Ia_Val
630	764	InterPro	IPR033705	Valyl tRNA synthetase, anticodon-binding domain
877	948	Gene3D	G3DSA:1.10.287.380	-
877	948	InterPro	IPR037118	Valyl-tRNA synthetase, tRNA-binding arm superfamily
2	200	Gene3D	G3DSA:3.40.50.620	HUPs
2	200	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
469	490	PRINTS	PR00986	Valyl-tRNA synthetase signature
469	490	InterPro	IPR002303	Valine-tRNA ligase
35	46	PRINTS	PR00986	Valyl-tRNA synthetase signature
35	46	InterPro	IPR002303	Valine-tRNA ligase
236	253	PRINTS	PR00986	Valyl-tRNA synthetase signature
236	253	InterPro	IPR002303	Valine-tRNA ligase
500	518	PRINTS	PR00986	Valyl-tRNA synthetase signature
500	518	InterPro	IPR002303	Valine-tRNA ligase
369	382	PRINTS	PR00986	Valyl-tRNA synthetase signature
369	382	InterPro	IPR002303	Valine-tRNA ligase
14	631	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
14	631	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
886	944	Pfam	PF10458	Valyl tRNA synthetase tRNA binding arm
886	944	InterPro	IPR019499	Valyl-tRNA synthetase, tRNA-binding arm
242	343	Gene3D	G3DSA:3.90.740.10	-
242	343	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
201	241	Gene3D	G3DSA:3.90.740.10	-
201	241	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
344	555	Gene3D	G3DSA:3.40.50.620	HUPs
344	555	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
578	817	FunFam	G3DSA:1.10.730.10:FF:000007	Valine--tRNA ligase
33	630	CDD	cd00817	ValRS_core
642	899	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
642	899	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
1	641	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
204	355	FunFam	G3DSA:3.90.740.10:FF:000021	Valine--tRNA ligase
882	909	Coils	Coil	Coil
877	948	FunFam	G3DSA:1.10.287.380:FF:000001	Valine--tRNA ligase
191	365	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
191	365	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain

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_A0A0H3GQW8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2796	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
18				0.226

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	19.3	0.837
2	8.67	0.463
3	3.52	0.129
4	3.25	0.113
5	2.76	0.084

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
24				0.342

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	20.32	0.853
2	7.22	0.376
3	5.24	0.244
4	3.7	0.14
5	2.93	0.094

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.

68 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
ILA	1JZQ	P56690	458.5 Da LogP -2.65 TPSA 220.6	2 viol.	✓ Clean	`CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H](…`
MRC	1JZS	P56690	500.6 Da LogP 2.59 TPSA 146.1	1 viol.	✓ Clean	`C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C…`
VAA	1GAX	P96142	444.5 Da LogP -3.04 TPSA 220.6	2 viol.	✓ Clean	`CC(C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]…`

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
CHEMBL605376	P41252	7.85	585.4 Da LogP -1.62 TPSA 217.8	2 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2c…`
CHEMBL605592	P41252	7.41	483.5 Da LogP -2.24 TPSA 217.8	1 viol.	✓ Clean	`C#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H…`
CHEMBL125820	P41972	7.40	513.6 Da LogP 0.84 TPSA 161.1	1 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL125075	P41972	7.30	515.6 Da LogP 0.73 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL332104	P41972	7.05	513.6 Da LogP 0.84 TPSA 161.1	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL1163069	P41252	7.01	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL264002	P41252	7.00	485.6 Da LogP 0.72 TPSA 161.1	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL333001	P41972	7.00	515.6 Da LogP 0.73 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL341331	P41972	7.00	605.7 Da LogP 2.63 TPSA 170.3	2 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL126515	P41972	6.92	605.7 Da LogP 2.63 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL340359	P41972	6.89	565.7 Da LogP 1.88 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL123796	P41972	6.62	500.6 Da LogP 0.19 TPSA 198.0	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL125221	P41972	6.57	577.7 Da LogP 2.52 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL538163	P41972	6.52	515.6 Da LogP 0.73 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL3989715	P41972	—	1075.3 Da LogP 0.49 TPSA 360.8	3 viol.	✓ Clean	`C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](…`

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
ZINC77312672	0.846	498.6 Da LogP 2.37 TPSA 146.1	✓ Ro5	✓ Clean	`C/C(=C\C(=O)OCCCC/C=C/CCC(=O)O)C[C@@H]1OC[C@H](…`
ZINC67665217	0.839	456.6 Da LogP 3.14 TPSA 108.8	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2…`
ZINC67665219	0.839	456.6 Da LogP 3.14 TPSA 108.8	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O…`
ZINC936069043	0.765	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…`
ZINC1560411707	0.700	499.6 Da LogP 2.76 TPSA 146.1	✓ Ro5	✓ Clean	`C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C]1OC[C@H](C[C@@H…`
ZINC38803309	0.691	484.6 Da LogP 3.38 TPSA 133.5	✓ Ro5	✓ Clean	`C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C/C…`
ZINC4824159	0.683	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824161	0.683	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC4824165	0.683	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824166	0.683	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC13488353	0.639	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@…`
ZINC1083817667	0.600	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n…`
ZINC936069053	0.600	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n…`
ZINC12405780	0.567	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	0.567	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC13547650	0.567	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971	0.567	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975	0.567	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980	0.567	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984	0.567	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC79460727	0.567	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	0.567	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC14967098	0.562	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033334	0.562	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425	0.562	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503	0.562	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC24951137	0.554	417.4 Da LogP -2.41 TPSA 221.3	1 viol.	✓ Clean	`C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc…`
ZINC168710640	0.551	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC168710738	0.551	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC13522400	0.549	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@](=O)CC[C@H](N)…`
ZINC13522403	0.549	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@@](=O)CC[C@H](N…`
ZINC1582675	0.549	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486730	0.549	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486734	0.549	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`
ZINC5486740	0.549	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`
ZINC49014951	0.542	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@H](N)…`
ZINC49014955	0.542	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@@H](N…`
ZINC5139067	0.540	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O`
ZINC31516918	0.539	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC4776036	0.536	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4776037	0.536	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4776038	0.536	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4776039	0.536	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC2047403	0.531	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	0.531	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2169830	0.531	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4773848	0.531	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]…`
ZINC77981211	0.531	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]…`
ZINC82228511	0.531	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O`
ZINC970363	0.531	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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.