Protein profile

KP13_03332

Leucyl-tRNA synthetase

Genome: KpKP13

Gene: leuS AHE45711.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQ31

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Amino acids 868

Annotations 9

Features 55

PDB binders 11

Druggability 0.782

Overview

Basic information about this protein and its source genome.

Accession: KP13_03332
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: leuS AHE45711.1
Status: annotated
Amino acids: 868
Structure source: AlphaFold + ColabFold

6.1.1.4

GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA. GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP. 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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 72.973
Human E-value: 9.06e-12
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.507
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.41

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 0.782

Structure A0A0H3GQ31

Pocket Pocket 18

P2Rank 0.957

Structure A0A0H3GQ31

Pocket Pocket 1

ColabFold model

FPocket 0.706 · Pocket 34

P2Rank 0.99 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 199 / 4744 genomes with a hit

Normalized 0.042

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

6.1.1.4

Gene Ontology (GO)

GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.
GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
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: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:0004823 Catalysis of the reaction: leucine + ATP + tRNA(Leu) = AMP + diphosphate + 2 H+ + Leu-tRNA(Leu).
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
579	632	Gene3D	G3DSA:2.20.28.290	-
13	867	NCBIfam	TIGR00396	bacterial-type leucine--tRNA ligase
13	867	InterPro	IPR002302	Leucine-tRNA ligase
50	61	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
50	61	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
633	805	Gene3D	G3DSA:1.10.730.10	-
12	867	Hamap	MF_00049_B	Leucine--tRNA ligase [leuS].
12	867	InterPro	IPR002302	Leucine-tRNA ligase
806	868	FunFam	G3DSA:3.10.20.590:FF:000001	Leucine--tRNA ligase
40	242	Gene3D	G3DSA:3.40.50.620	HUPs
40	242	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
234	423	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
234	423	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
40	257	FunFam	G3DSA:3.40.50.620:FF:000003	Leucine--tRNA ligase
666	784	CDD	cd07958	Anticodon_Ia_Leu_BEm
23	179	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
23	179	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
425	580	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
425	580	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
626	660	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
626	660	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
417	578	Gene3D	G3DSA:3.40.50.620	HUPs
417	578	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
161	177	PRINTS	PR00985	Leucyl-tRNA synthetase signature
161	177	InterPro	IPR002302	Leucine-tRNA ligase
193	206	PRINTS	PR00985	Leucyl-tRNA synthetase signature
193	206	InterPro	IPR002302	Leucine-tRNA ligase
135	152	PRINTS	PR00985	Leucyl-tRNA synthetase signature
135	152	InterPro	IPR002302	Leucine-tRNA ligase
223	242	PRINTS	PR00985	Leucyl-tRNA synthetase signature
223	242	InterPro	IPR002302	Leucine-tRNA ligase
565	575	PRINTS	PR00985	Leucyl-tRNA synthetase signature
565	575	InterPro	IPR002302	Leucine-tRNA ligase
493	511	PRINTS	PR00985	Leucyl-tRNA synthetase signature
493	511	InterPro	IPR002302	Leucine-tRNA ligase
532	554	PRINTS	PR00985	Leucyl-tRNA synthetase signature
532	554	InterPro	IPR002302	Leucine-tRNA ligase
9	51	FunFam	G3DSA:1.10.730.10:FF:000002	Leucine--tRNA ligase
670	867	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
670	867	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
243	416	Gene3D	G3DSA:3.90.740.10	-
243	416	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
10	867	PANTHER	PTHR43740	LEUCYL-TRNA SYNTHETASE
10	867	InterPro	IPR002302	Leucine-tRNA ligase
243	417	FunFam	G3DSA:3.90.740.10:FF:000012	Leucine--tRNA ligase
13	676	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
577	632	FunFam	G3DSA:2.20.28.290:FF:000001	Leucine--tRNA ligase
42	666	CDD	cd00812	LeuRS_core
398	579	FunFam	G3DSA:3.40.50.620:FF:000124	Leucine--tRNA ligase
229	411	Pfam	PF13603	Leucyl-tRNA synthetase, Domain 2
229	411	InterPro	IPR025709	Leucyl-tRNA synthetase, editing domain
807	868	Gene3D	G3DSA:3.10.20.590	-
621	806	FunFam	G3DSA:1.10.730.10:FF:000002	Leucine--tRNA ligase
708	829	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
708	829	InterPro	IPR013155	Methionyl/Valyl/Leucyl/Isoleucyl-tRNA synthetase, anticodon-binding

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_A0A0H3GQ31	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03332	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				0.782
40				0.51
26				0.218
15				0.217

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	25.69	0.908
2	6.48	0.328
3	2.49	0.069
4	2.36	0.062
5	1.43	0.019

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
34				0.706
51				0.371

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	33.09	0.945
2	10.34	0.556
3	7.32	0.383
4	4.1	0.165
5	1.7	0.03

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…`
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	4AQ7	P07813	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…`
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…`
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`
OW2	P07813	8.61	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	P07813	8.26	595.8 Da LogP 1.95 TPSA 178.9	2 viol.	✓ Clean	`CCCCCc1ccc(cc1)c2cn(nn2)CCC[C@@H]3CO[C@@H]([C@H…`
HQ5	P07813	8.01	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…`
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…`
CHEMBL4171058	P07813	7.99	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`
CHEMBL4163140	P07813	7.96	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`
CHEMBL4172643	P07813	7.89	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…`
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…`
OVB	P07813	7.75	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…`
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…`
OVK	P07813	7.51	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…`
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…`
OVQ	P07813	7.50	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…`
OVW	P07813	7.28	561.7 Da LogP 1.45 TPSA 178.9	2 viol.	✓ Clean	`CCCCCCCCc1cn(nn1)CCC[C@@H]2CO[C@@H]([C@H]([C@H]…`
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…`
CHEMBL4171458	P07813	7.19	320.4 Da LogP 2.02 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1`
OVT	P07813	6.96	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…`
OVH	P07813	6.74	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…`
OVN	P07813	6.41	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…`
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
ZINC1083817667	1.000	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	1.000	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	1.000	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	1.000	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	1.000	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC936069043	1.000	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…`
ZINC936069053	1.000	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…`
ZINC168710640	0.779	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	0.779	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](…`
ZINC14967098	0.737	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…`
ZINC1574270	0.737	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…`
ZINC218033334	0.737	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	0.737	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	0.737	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…`
ZINC3861767	0.737	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…`
ZINC13488353	0.735	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	0.731	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	0.731	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	0.731	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	0.731	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	0.731	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC5011204	0.731	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	0.731	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC5011206	0.731	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@@…`
ZINC5011208	0.731	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC33821383	0.725	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](…`
ZINC24951137	0.724	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…`
ZINC31413936	0.722	380.8 Da LogP -2.10 TPSA 188.7	1 viol.	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C…`
ZINC105372833	0.717	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	0.717	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	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.717	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	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC17107643	0.717	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC1842158	0.717	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	0.717	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC2046931	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.717	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	0.717	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	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC28567519	0.717	466.4 Da LogP -1.00 TPSA 215.5	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC5615251	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615253	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC5615258	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615263	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`

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.