Protein profile

HT085_RS00030

leucine--tRNA ligase

Genome: NZ_AP023069.1

Gene: leuS TUM19854C_00060 E8M63_03515 NGK_0009 Structure source: Experimental + AlphaFold UniProt B4RNT1 UniProt A0AAX2TSV3

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Amino acids 876

Annotations 6

Features 54

PDB binders 21

Overview

Basic information about this protein and its source genome.

Accession: HT085_RS00030
Assembly: Neisseria gonorrhoeae strain TUM19854 chromosome, complete genome
Gene: leuS TUM19854C_00060 E8M63_03515 NGK_0009
Status: annotated
Amino acids: 876
Structure source: Experimental + AlphaFold

6.1.1.4

GO:0004823 Catalysis of the reaction: leucine + ATP + tRNA(Leu) = AMP + diphosphate + 2 H+ + Leu-tRNA(Leu). GO:0006429 The process of coupling leucine to leucyl-tRNA, catalyzed by leucyl-tRNA synthetase. The leucyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a leucine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
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 Medium

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

6.1.1.4

Gene Ontology (GO)

GO:0004823 Catalysis of the reaction: leucine + ATP + tRNA(Leu) = AMP + diphosphate + 2 H+ + Leu-tRNA(Leu).
GO:0006429 The process of coupling leucine to leucyl-tRNA, catalyzed by leucyl-tRNA synthetase. The leucyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a leucine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.
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.

54 records

Show feature table

Start	End	DB	Term	Name
583	639	FunFam	G3DSA:2.20.28.290:FF:000001	Leucine--tRNA ligase
718	838	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
718	838	InterPro	IPR013155	Methionyl/Valyl/Leucyl/Isoleucyl-tRNA synthetase, anticodon-binding
632	673	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
632	673	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
430	586	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
430	586	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
673	794	CDD	cd07958	Anticodon_Ia_Leu_BEm
815	876	FunFam	G3DSA:3.10.20.590:FF:000001	Leucine--tRNA ligase
241	422	Gene3D	G3DSA:3.90.740.10	-
241	422	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
677	876	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
677	876	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
585	639	Gene3D	G3DSA:2.20.28.290	-
226	427	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
226	427	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
42	53	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
42	53	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
244	421	FunFam	G3DSA:3.90.740.10:FF:000012	Leucine--tRNA ligase
538	560	PRINTS	PR00985	Leucyl-tRNA synthetase signature
538	560	InterPro	IPR002302	Leucine-tRNA ligase
215	234	PRINTS	PR00985	Leucyl-tRNA synthetase signature
215	234	InterPro	IPR002302	Leucine-tRNA ligase
499	517	PRINTS	PR00985	Leucyl-tRNA synthetase signature
499	517	InterPro	IPR002302	Leucine-tRNA ligase
153	169	PRINTS	PR00985	Leucyl-tRNA synthetase signature
153	169	InterPro	IPR002302	Leucine-tRNA ligase
185	198	PRINTS	PR00985	Leucyl-tRNA synthetase signature
185	198	InterPro	IPR002302	Leucine-tRNA ligase
127	144	PRINTS	PR00985	Leucyl-tRNA synthetase signature
127	144	InterPro	IPR002302	Leucine-tRNA ligase
571	581	PRINTS	PR00985	Leucyl-tRNA synthetase signature
571	581	InterPro	IPR002302	Leucine-tRNA ligase
3	875	PANTHER	PTHR43740	LEUCYL-TRNA SYNTHETASE
3	875	InterPro	IPR002302	Leucine-tRNA ligase
221	415	Pfam	PF13603	Leucyl-tRNA synthetase, Domain 2
221	415	InterPro	IPR025709	Leucyl-tRNA synthetase, editing domain
34	228	CDD	cd00812	LeuRS_core
39	171	Pfam	PF09334	tRNA synthetases class I (M)
39	171	InterPro	IPR015413	Methionyl/Leucyl tRNA synthetase
4	876	Hamap	MF_00049_B	Leucine--tRNA ligase [leuS].
4	876	InterPro	IPR002302	Leucine-tRNA ligase
640	814	Gene3D	G3DSA:1.10.730.10	-
32	240	Gene3D	G3DSA:3.40.50.620	HUPs
32	240	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
5	876	NCBIfam	TIGR00396	bacterial-type leucine--tRNA ligase
5	876	InterPro	IPR002302	Leucine-tRNA ligase
640	814	FunFam	G3DSA:1.10.730.10:FF:000003	Leucine--tRNA ligase
815	876	Gene3D	G3DSA:3.10.20.590	-
4	683	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
32	254	FunFam	G3DSA:3.40.50.620:FF:000003	Leucine--tRNA ligase
370	585	FunFam	G3DSA:3.40.50.620:FF:000124	Leucine--tRNA ligase
423	584	Gene3D	G3DSA:3.40.50.620	HUPs
423	584	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold

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

17 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7NU0	X-ray	1.89 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Viewing
PDB 7NTZ	X-ray	2.10 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU2	X-ray	2.10 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7YP8	X-ray	2.10 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 6Q8A	X-ray	2.11 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU8	X-ray	2.11 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU9	X-ray	2.17 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU4	X-ray	2.18 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU6	X-ray	2.20 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU3	X-ray	2.27 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU7	X-ray	2.31 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NTY	X-ray	2.39 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU1	X-ray	2.51 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU5	X-ray	2.58 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NUC	X-ray	2.77 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NUB	X-ray	3.02 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NUA	X-ray	3.09 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
AlphaFold HT085_RS00030	AlphaFold	—	—	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				0.378
4				0.267

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	49.1	0.966
2	6.58	0.28
3	6.13	0.252
4	5.37	0.209
5	3.94	0.126

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.

92 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
2AD	2BTE	Q7SIE4	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
84T	3ZGZ	P07813	460.4 Da LogP -1.33 TPSA 215.2	2 viol.	✓ Clean	`CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H…`
9YN	5ON3	P07813	379.4 Da LogP -1.48 TPSA 174.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n…`
FGX	7BZJ	B8ZKS5	655.4 Da LogP 1.43 TPSA 204.5	2 viol.	✓ Clean	`[B-]12(CCc3c1cc(cc3)[C@@H](c4ccc(cc4)SCC(=O)C)O…`
HQ5	6Q8A 2.11 Å Open crystal	B4RNT1	435.5 Da LogP -2.80 TPSA 209.1	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
ILA	4CQN	P07813	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](…`
LMS	1OBH	Q72GM3	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
NVA	1OBH	Q72GM3	117.1 Da LogP 0.20 TPSA 63.3	✓ Ro5	✓ Clean	`CCC[C@@H](C(=O)O)N`
OV8	6YKN	Q5FAJ3	478.6 Da LogP -2.00 TPSA 204.9	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVB	6YKU	Q5FAJ3	609.6 Da LogP 1.11 TPSA 188.1	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVH	6YKL	Q5FAJ3	525.6 Da LogP 0.21 TPSA 178.9	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVK	6YKK	Q5FAJ3	498.6 Da LogP -1.03 TPSA 191.8	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVN	6YKT	Q5FAJ3	521.6 Da LogP -1.14 TPSA 199.1	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVQ	6YKV	Q5FAJ3	526.6 Da LogP -0.39 TPSA 191.8	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVT	6YKS	Q5FAJ3	553.7 Da LogP 0.33 TPSA 178.9	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVW	6YKQ	Q5FAJ3	561.7 Da LogP 1.45 TPSA 178.9	2 viol.	✓ Clean	`CCCCCCCCc1cn(nn1)CCC[C@@H]2CO[C@@H]([C@H]([C@H]…`
OVZ	6YKW	Q5FAJ3	568.7 Da LogP -0.16 TPSA 190.9	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OW2	6YKX	Q5FAJ3	611.7 Da LogP -0.45 TPSA 220.0	3 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OW5	6YKO	Q5FAJ3	595.8 Da LogP 1.95 TPSA 178.9	2 viol.	✓ Clean	`CCCCCc1ccc(cc1)c2cn(nn2)CCC[C@@H]3CO[C@@H]([C@H…`
VRT	5ONH	P07813	365.4 Da LogP -1.73 TPSA 174.4	✓ Ro5	✓ Clean	`CCCC(C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2n…`
WMP	4K47	B8ZKS5	568.3 Da LogP 0.66 TPSA 193.5	2 viol.	✓ Clean	`[B-]12(c3cc(ccc3CO1)[C@@H](c4ccccc4)O)O[C@H]5[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
LSS	P07813	9.86	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
CHEMBL4204314	P07813	9.18	458.5 Da LogP -1.62 TPSA 204.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2…`
CHEMBL4160841	P07813	8.89	270.4 Da LogP 0.86 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccccc1`
CHEMBL4163450	P07813	8.00	377.5 Da LogP 1.21 TPSA 141.1	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2…`
CHEMBL4159778	P07813	7.86	362.5 Da LogP 1.51 TPSA 128.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cccc(N)n…`
CHEMBL4161986	P07813	7.84	363.4 Da LogP 0.90 TPSA 141.1	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)n…`
CHEMBL4467328	P07813	7.68	436.4 Da LogP -3.09 TPSA 203.0	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2…`
CHEMBL4167692	P07813	7.66	362.5 Da LogP 1.63 TPSA 115.0	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2…`
CHEMBL4451258	P07813	7.53	450.5 Da LogP -3.08 TPSA 192.2	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2…`
CHEMBL4852287	P07813	7.50	582.7 Da LogP -0.52 TPSA 208.0	2 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
CHEMBL4174152	P07813	7.25	439.5 Da LogP 2.57 TPSA 141.1	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc(-c3cc…`
CHEMBL4171058	Q2FXH2	6.19	346.5 Da LogP 2.53 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1`
CHEMBL4172643	Q2FXH2	6.19	362.5 Da LogP 1.51 TPSA 128.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)c…`
CHEMBL4163140	Q2FXH2	6.04	347.4 Da LogP 1.93 TPSA 102.1	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccncc2)c1`
CHEMBL4171458	Q2FXH2	6.00	320.4 Da LogP 2.02 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1`
CHEMBL1163069	P07813	—	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…`
CHEMBL3265242	P07813	—	435.5 Da LogP -2.80 TPSA 209.1	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265243	P07813	—	436.4 Da LogP -3.09 TPSA 203.0	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
YSA	P07813	—	509.5 Da LogP -2.32 TPSA 238.0	3 viol.	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H](…`
YSC	P07813	—	485.5 Da LogP -2.90 TPSA 229.3	2 viol.	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H](…`
YSU	P07813	—	486.5 Da LogP -3.19 TPSA 223.3	2 viol.	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[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
ZINC101227935	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N`
ZINC1868288	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N`
ZINC39294072	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N`
ZINC53204366	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N`
ZINC57675642	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675644	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675648	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N`
ZINC57675649	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N`
ZINC13470207	0.841	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O`
ZINC14418140	0.841	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@H]1O`
ZINC79682926	0.841	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@@H]1O`
ZINC2047403	0.837	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	0.837	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	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC3201876	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3978047	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC8580514	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4809089	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809090	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809091	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O`
ZINC4809092	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@@H]…`
ZINC105358492	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F`
ZINC22805	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC2383767290	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`
ZINC3827883	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F`
ZINC5163038	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F`
ZINC5372462	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC66155300	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F`
ZINC83323919	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`
ZINC111921274	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](F)[C@H]1O`
ZINC28636409	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@@H]1O`
ZINC34115043	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](F)[C@@H]1O`
ZINC36460997	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O`
ZINC5163035	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O`
ZINC5337352	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](F)[C@@H]1O`
ZINC5337353	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](F)[C@@H]…`

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.