Protein profile

HT085_RS00355

isoleucine--tRNA ligase

Genome: NZ_AP023069.1

Gene: TUM19854C_00590 ileS Structure source: ColabFold

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Amino acids 929

Annotations 2

Features 40

PDB binders 1

Overview

Basic information about this protein and its source genome.

Accession: HT085_RS00355
Assembly: Neisseria gonorrhoeae strain TUM19854 chromosome, complete genome
Gene: TUM19854C_00590 ileS
Status: annotated
Amino acids: 929
Structure source: ColabFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.

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 Low

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.

Sequence Features

Domain/signature hits from InterPro and related databases.

40 records

Show feature table

Start	End	DB	Term	Name
219	378	FunFam	G3DSA:3.90.740.10:FF:000022	Isoleucine--tRNA ligase
889	917	Pfam	PF06827	Zinc finger found in FPG and IleRS
889	917	InterPro	IPR010663	Zinc finger, FPG/IleRS-type
563	572	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
563	572	InterPro	IPR002301	Isoleucine-tRNA ligase
51	62	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
51	62	InterPro	IPR002301	Isoleucine-tRNA ligase
529	542	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
529	542	InterPro	IPR002301	Isoleucine-tRNA ligase
235	258	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
235	258	InterPro	IPR002301	Isoleucine-tRNA ligase
398	413	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
398	413	InterPro	IPR002301	Isoleucine-tRNA ligase
58	69	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
58	69	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
643	824	CDD	cd07960	Anticodon_Ia_Ile_BEm
643	824	InterPro	IPR033708	Isoleucyl tRNA synthetase type 1, anticodon-binding domain
375	640	Gene3D	G3DSA:3.40.50.620	HUPs
375	640	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
18	211	FunFam	G3DSA:3.40.50.620:FF:000042	Isoleucine--tRNA ligase
3	651	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
376	641	FunFam	G3DSA:3.40.50.620:FF:000048	Isoleucine--tRNA ligase
28	643	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
28	643	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
15	846	NCBIfam	TIGR00392	isoleucine--tRNA ligase
15	846	InterPro	IPR002301	Isoleucine-tRNA ligase
218	374	Gene3D	G3DSA:3.90.740.10	-
218	374	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
3	924	PANTHER	PTHR42765	SOLEUCYL-TRNA SYNTHETASE
643	920	Gene3D	G3DSA:1.10.730.20	-
655	920	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
655	920	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
200	400	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
200	400	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
2	920	Hamap	MF_02002	Isoleucine--tRNA ligase [ileS].
2	920	InterPro	IPR023585	Isoleucine-tRNA ligase, type 1
19	217	Gene3D	G3DSA:3.40.50.620	HUPs
19	217	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
706	845	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
706	845	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 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
ColabFold HT085_RS00355	ColabFold	—	—	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				0.422
1				0.303

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.

85 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](…`

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
MRC	P41252	9.10	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…`
CHEMBL4553017	P00956	8.92	457.5 Da LogP -1.76 TPSA 208.6	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC[C@H]1O[C@@H…`
CHEMBL1163069	P00956	8.72	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…`
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…`
CHEMBL3265242	P00956	7.76	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…`
CHEMBL340359	P41252	7.70	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…`
CHEMBL538163	P41252	7.52	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…`
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…`
CHEMBL3265243	P00956	7.26	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…`
CHEMBL4636583	P00956	7.06	525.6 Da LogP 0.21 TPSA 178.9	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
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…`
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	P41252	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…`
CHEMBL4648043	P00956	6.94	527.6 Da LogP -0.80 TPSA 188.1	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](O…`
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…`
CHEMBL4215986	P00956	6.67	458.5 Da LogP -1.62 TPSA 204.9	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
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…`
CHEMBL3265239	P00956	—	487.5 Da LogP -0.69 TPSA 209.1	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265240	P00956	—	475.5 Da LogP -2.93 TPSA 237.8	2 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265241	P00956	—	460.5 Da LogP -2.10 TPSA 212.0	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265244	P00956	—	457.5 Da LogP -1.01 TPSA 192.0	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
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](…`
CHEMBL4467328	P00956	—	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…`
CHEMBL4643187	P00956	—	512.6 Da LogP -0.78 TPSA 191.8	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
CHEMBL4647216	P00956	—	511.6 Da LogP -0.18 TPSA 178.9	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
HQ5	P00956	—	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…`
LSS	P00956	—	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…`
YSA	P00956	—	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	P00956	—	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	P00956	—	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
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…`
ZINC67665217	0.800	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	0.800	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…`
ZINC77312672	0.732	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](…`
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@…`
ZINC61947659	0.629	323.3 Da LogP -2.74 TPSA 174.2	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H…`
ZINC1560411707	0.605	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…`
ZINC100935907	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC13150474	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC205014459	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC205014473	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC38803309	0.573	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…`
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](…`
ZINC231393132	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC231393162	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC5104172	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC5104173	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](…`
ZINC5104174	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC5104175	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]…`
ZINC1532524	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC16546001	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC1785780	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC1785781	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]…`
ZINC3861744	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869480	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869481	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC3869482	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC3869483	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC3954230	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8613159	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8952080	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H…`
ZINC9007749	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]…`
ZINC101361617	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@…`
ZINC215977438	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@…`
ZINC257358648	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H…`
ZINC257358649	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H…`
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…`
ZINC101361618	0.551	369.4 Da LogP 0.35 TPSA 136.9	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H…`
ZINC43226807	0.551	481.6 Da LogP 3.47 TPSA 136.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc…`

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.