Protein profile

PA2744

threonine--tRNA ligase

Genome: NC_002516.2

Gene: thrS PA2744 Structure source: AlphaFold UniProt Q9I099

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Amino acids 640

Annotations 12

Features 54

PDB binders 8

Druggability 0.445

Overview

Basic information about this protein and its source genome.

Accession: PA2744
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: thrS PA2744
Status: annotated
Amino acids: 640
Structure source: AlphaFold

6.1.1.3

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion. GO:0004829 Catalysis of the reaction: ATP + L-threonine + tRNA(Thr) = AMP + diphosphate + L-threonyl-tRNA(Thr). GO:0000049 Binding to a transfer RNA. GO:0006435 The process of coupling threonine to threonyl-tRNA, catalyzed by threonyl-tRNA synthetase. The threonyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a threonine-accetping tRNA.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.822
Human E-value: 1.64e-84
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.445

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 GO

Enzyme Commission (EC)

6.1.1.3

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.
GO:0004829 Catalysis of the reaction: ATP + L-threonine + tRNA(Thr) = AMP + diphosphate + L-threonyl-tRNA(Thr).
GO:0000049 Binding to a transfer RNA.
GO:0006435 The process of coupling threonine to threonyl-tRNA, catalyzed by threonyl-tRNA synthetase. The threonyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a threonine-accetping tRNA.
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:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
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:0043039 The chemical reactions and pathways by which the various amino acids become bonded to their corresponding tRNAs. The most common route for synthesis of aminoacyl tRNA is 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, usually catalyzed by the cognate aminoacyl-tRNA ligase. A given aminoacyl-tRNA ligase aminoacylates all species of an isoaccepting group of tRNA molecules.

Sequence Features

Domain/signature hits from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
169	218	SMART	SM00863	tRNA_SAD_4
169	218	InterPro	IPR012947	Threonyl/alanyl tRNA synthetase, SAD
130	186	Gene3D	G3DSA:3.30.54.20	-
4	633	PANTHER	PTHR11451	THREONINE-TRNA LIGASE
528	632	SUPERFAMILY	SSF52954	Class II aaRS ABD-related
242	538	CDD	cd00771	ThrRS_core
242	538	InterPro	IPR033728	Threonine-tRNA ligase catalytic core domain
68	221	Gene3D	G3DSA:3.30.980.10	-
1	64	Gene3D	G3DSA:3.10.20.30	-
1	64	InterPro	IPR012675	Beta-grasp domain superfamily
540	628	Pfam	PF03129	Anticodon binding domain
540	628	InterPro	IPR004154	Anticodon-binding
531	639	Gene3D	G3DSA:3.40.50.800	-
531	639	InterPro	IPR036621	Anticodon-binding domain superfamily
1	61	ProSiteProfiles	PS51880	TGS domain profile.
1	61	InterPro	IPR004095	TGS
242	533	ProSiteProfiles	PS50862	Aminoacyl-transfer RNA synthetases class-II family profile.
242	533	InterPro	IPR006195	Aminoacyl-tRNA synthetase, class II
72	629	NCBIfam	TIGR00418	threonine--tRNA ligase
72	629	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
224	531	FunFam	G3DSA:3.30.930.10:FF:000002	Threonine--tRNA ligase
1	64	FunFam	G3DSA:3.10.20.30:FF:000005	Threonine--tRNA ligase
328	356	PRINTS	PR01047	Threonyl-tRNA synthetase signature
328	356	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
506	519	PRINTS	PR01047	Threonyl-tRNA synthetase signature
506	519	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
463	491	PRINTS	PR01047	Threonyl-tRNA synthetase signature
463	491	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
361	384	PRINTS	PR01047	Threonyl-tRNA synthetase signature
361	384	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
533	545	PRINTS	PR01047	Threonyl-tRNA synthetase signature
533	545	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
4	61	Pfam	PF02824	TGS domain
4	61	InterPro	IPR004095	TGS
3	61	SUPERFAMILY	SSF81271	TGS-like
3	61	InterPro	IPR012676	TGS-like
65	222	FunFam	G3DSA:3.30.980.10:FF:000005	Threonyl-tRNA synthetase, mitochondrial
538	627	CDD	cd00860	ThrRS_anticodon
538	627	InterPro	IPR047246	Threonine-tRNA ligase, class IIa, anticodon-binding domain
63	240	SUPERFAMILY	SSF55186	ThrRS/AlaRS common domain
63	240	InterPro	IPR018163	Threonyl/alanyl tRNA synthetase, class II-like, putative editing domain superfamily
171	218	Pfam	PF07973	Threonyl and Alanyl tRNA synthetase second additional domain
171	218	InterPro	IPR012947	Threonyl/alanyl tRNA synthetase, SAD
242	525	SUPERFAMILY	SSF55681	Class II aaRS and biotin synthetases
242	525	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
531	637	FunFam	G3DSA:3.40.50.800:FF:000001	Threonine--tRNA ligase
2	66	CDD	cd01667	TGS_ThrRS
320	528	Pfam	PF00587	tRNA synthetase class II core domain (G, H, P, S and T)
320	528	InterPro	IPR002314	Aminoacyl-tRNA synthetase, class II (G/ P/ S/T)
222	530	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
222	530	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
66	633	Hamap	MF_00184	Threonine--tRNA ligase [thrS].
66	633	InterPro	IPR002320	Threonine-tRNA ligase, class IIa
130	186	FunFam	G3DSA:3.30.54.20:FF:000002	Threonine--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.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2744	AlphaFold	—	—	full sequence	—	Viewing

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
3				0.445
2				0.35

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.

84 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
2CR	4P3O	P0A8M3	489.7 Da LogP 4.64 TPSA 127.9	✓ Ro5	✓ Clean	`CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C…`
A3S	1TKY	P0A8M3	353.3 Da LogP -3.54 TPSA 194.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
E4O	6L2Q	V7II86	385.3 Da LogP 1.08 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)…`
FQL	7CBG	V7II86	399.3 Da LogP 1.34 TPSA 96.2	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)…`
FQR	7CBH	V7II86	430.7 Da LogP 1.62 TPSA 107.4	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)OC/C=C/CN1C=Nc2cc(c(cc2C1=O)…`
FQU	7CBI	V7II86	446.7 Da LogP 2.23 TPSA 107.4	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl…`
SSA	1FYF	P0A8M3	433.4 Da LogP -4.28 TPSA 238.0	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
TSB	1EVL	P0A8M3	447.4 Da LogP -3.89 TPSA 238.0	2 viol.	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([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
1B3	Q8ZDW5	9.15	435.9 Da LogP 1.05 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…`
CHEMBL2311925	Q8ZDW5	8.74	377.4 Da LogP -0.15 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c…`
CHEMBL2311926	Q8ZDW5	8.74	425.5 Da LogP 1.29 TPSA 151.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3n…`
CHEMBL2311924	Q8ZDW5	8.70	401.4 Da LogP 0.39 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3c…`
409	Q8ZDW5	8.66	401.4 Da LogP 0.39 TPSA 161.3	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…`
CHEMBL2316966	Q8ZDW5	8.57	391.5 Da LogP 0.24 TPSA 161.3	✓ Ro5	✓ Clean	`CC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-…`
CHEMBL2311928	Q8ZDW5	8.41	389.4 Da LogP 0.11 TPSA 138.6	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL2311927	Q8ZDW5	8.24	430.5 Da LogP 0.05 TPSA 154.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3n…`
CHEMBL2311919	Q8ZDW5	8.09	416.5 Da LogP -0.03 TPSA 187.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
X16	Q8ZDW5	8.03	415.5 Da LogP 0.70 TPSA 161.3	✓ Ro5	✓ Clean	`Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[C…`
CHEMBL2311917	Q8ZDW5	8.01	447.4 Da LogP -3.89 TPSA 238.0	2 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H…`
CHEMBL5169990	A0A3F3IEK2	7.72	637.5 Da LogP 2.69 TPSA 168.4	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL2316967	Q8ZDW5	7.65	405.5 Da LogP 0.49 TPSA 161.3	✓ Ro5	✓ Clean	`CC(C)[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1ccc…`
CHEMBL2311922	Q8ZDW5	7.60	434.9 Da LogP 1.65 TPSA 148.4	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL2311929	Q8ZDW5	7.41	408.9 Da LogP 1.40 TPSA 138.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
CHEMBL2316963	Q8ZDW5	7.16	386.8 Da LogP 1.68 TPSA 139.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NNc1cccc(-c2ccc3c(N)nc(C…`
CHEMBL2316960	Q8ZDW5	7.08	388.4 Da LogP 1.05 TPSA 138.2	✓ Ro5	✓ Clean	`Cc1n[nH]c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H](N)[…`
CHEMBL5204569	A0A3F3IEK2	6.99	682.0 Da LogP 2.79 TPSA 168.4	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL2311923	Q8ZDW5	6.94	400.5 Da LogP 1.00 TPSA 148.4	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…`
1B2	A0A3F3IEK2	6.72	374.4 Da LogP 0.74 TPSA 138.2	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…`
CHEMBL5176566	A0A3F3IEK2	6.71	667.0 Da LogP 3.43 TPSA 168.0	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL2316962	Q8ZDW5	6.36	385.9 Da LogP 1.86 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(C…`
CHEMBL5202947	A0A3F3IEK2	6.32	694.0 Da LogP 3.08 TPSA 191.1	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL5203381	A0A3F3IEK2	6.28	582.5 Da LogP 3.44 TPSA 139.3	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL5199866	A0A3F3IEK2	6.26	566.0 Da LogP 2.93 TPSA 139.3	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`
CHEMBL5205862	A0A3F3IEK2	6.24	650.5 Da LogP 4.46 TPSA 139.3	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…`

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
ZINC253665472	1.000	489.7 Da LogP 4.64 TPSA 127.9	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2C…`
ZINC936069043	0.873	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…`
ZINC1083817667	0.815	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	0.815	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…`
ZINC14967098	0.750	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…`
ZINC168710640	0.750	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	0.750	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](…`
ZINC218033334	0.750	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	0.750	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	0.750	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…`
ZINC12405780	0.689	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	0.689	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	0.689	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	0.689	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC24951137	0.662	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…`
ZINC13488353	0.657	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@…`
ZINC13547650	0.635	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	0.635	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	0.635	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	0.635	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	0.635	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC33821383	0.625	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC(C)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC1574270	0.623	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc4…`
ZINC3861767	0.623	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc4…`
ZINC14967079	0.611	461.4 Da LogP -2.95 TPSA 258.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC4824159	0.600	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	0.600	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	0.600	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	0.600	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC31516918	0.597	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…`
ZINC1240209978	0.596	272.3 Da LogP 2.63 TPSA 62.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(-c2ccc3n[nH]cc3c2)c1`
ZINC28567519	0.589	466.4 Da LogP -1.00 TPSA 215.5	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC31260554	0.587	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC31976683	0.587	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC5011204	0.585	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@H…`
ZINC5011205	0.585	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC5011206	0.585	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@@…`
ZINC5011208	0.585	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC5139067	0.583	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O`
ZINC105372833	0.576	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC13518964	0.576	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.576	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC17107643	0.576	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC1842158	0.576	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC204538551	0.576	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC2126310	0.576	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.576	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3860156	0.576	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.576	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	0.576	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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.