Protein profile

PA0956

proline--tRNA ligase

Genome: NC_002516.2

Gene: PA0956 proS Structure source: Experimental + AlphaFold UniProt Q9I502

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Amino acids 571

Annotations 10

Features 45

PDB binders 5

Druggability 0.622

Overview

Basic information about this protein and its source genome.

Accession: PA0956
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0956 proS
Status: annotated
Amino acids: 571
Structure source: Experimental + AlphaFold

6.1.1.15

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. 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:0004827 Catalysis of the reaction: ATP + L-proline + tRNA(Pro) = AMP + diphosphate + L-prolyl-tRNA(Pro). GO:0006433 The process of coupling proline to prolyl-tRNA, catalyzed by prolyl-tRNA synthetase. The prolyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a methionine-accetping tRNA. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.788
Human E-value: 5.1000000000000005e-67
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 0.622

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MRTSQYLLSTLKETPADAVVISHQLLLRAGMIRRLASGLYTWLPMGLRVLRKVETIVREEMNAAGALEVLMPAVQPAELWQESGRWEQYGPELLRLKDRHEREFCVGPTHEEVITDLARNELNSYKQLPINFYQIQTKFRDEIRPRFGLMRGREFIMKDAYSFHLSQDSLQQTYDGMYQAYSKIFSRLGLDFRPVQADNGSIGGSGSHEFHVLANSGEDDIVFSDSSDYAANIEKAEAVPRESARGSATEDMRLVDTPNTKTIAALVDGFQLPIEKTIKTLVVHGAEEGTLVALIVRGDHELNEIKAANQPLVASPLVFASEAEIRAAIGAGPGSLGPVNLPIACIVDRSVALMSDFAAGANIEDKHYFGVNWERDLPLPEVADLRNVVEGDPSPDGKGTLVIKRGIEVGHIFQLGTKYSEAMKLSVLSEQGKPVNLIMGCYGIGVSRVVAAAIEQNHDERGILWPSALAPFQIALVPLKYETESVKQATDKLYAELTAAGFEVLLDDRDKKTSPGVKFADMELIGIPHRIVISDRGLSEGVLEYKGRRDSESQNLPIGELMSFITEKLSR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

6.1.1.15

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:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004827 Catalysis of the reaction: ATP + L-proline + tRNA(Pro) = AMP + diphosphate + L-prolyl-tRNA(Pro).
GO:0006433 The process of coupling proline to prolyl-tRNA, catalyzed by prolyl-tRNA synthetase. The prolyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a methionine-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.

Sequence Features

Domain/signature hits from InterPro and related databases.

45 records

Show feature table

Start	End	DB	Term	Name
33	466	ProSiteProfiles	PS50862	Aminoacyl-transfer RNA synthetases class-II family profile.
33	466	InterPro	IPR006195	Aminoacyl-tRNA synthetase, class II
3	242	FunFam	G3DSA:3.30.930.10:FF:000012	Proline--tRNA ligase
134	142	PRINTS	PR01046	Prolyl-tRNA synthetase signature
134	142	InterPro	IPR002316	Proline-tRNA ligase, class IIa
68	86	PRINTS	PR01046	Prolyl-tRNA synthetase signature
68	86	InterPro	IPR002316	Proline-tRNA ligase, class IIa
104	115	PRINTS	PR01046	Prolyl-tRNA synthetase signature
104	115	InterPro	IPR002316	Proline-tRNA ligase, class IIa
144	155	PRINTS	PR01046	Prolyl-tRNA synthetase signature
144	155	InterPro	IPR002316	Proline-tRNA ligase, class IIa
3	243	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
3	243	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
244	384	Gene3D	G3DSA:3.90.960.10	-
244	384	InterPro	IPR036754	YbaK/aminoacyl-tRNA synthetase-associated domain superfamily
95	457	Pfam	PF00587	tRNA synthetase class II core domain (G, H, P, S and T)
95	457	InterPro	IPR002314	Aminoacyl-tRNA synthetase, class II (G/ P/ S/T)
226	385	CDD	cd04334	ProRS-INS
466	565	FunFam	G3DSA:3.40.50.800:FF:000006	Proline--tRNA ligase
2	566	PANTHER	PTHR42753	MITOCHONDRIAL RIBOSOME PROTEIN L39/PROLYL-TRNA LIGASE FAMILY MEMBER
466	565	Gene3D	G3DSA:3.40.50.800	-
466	565	InterPro	IPR036621	Anticodon-binding domain superfamily
461	570	SUPERFAMILY	SSF52954	Class II aaRS ABD-related
471	566	CDD	cd00861	ProRS_anticodon_short
471	566	InterPro	IPR044140	Proline--tRNA ligase, anticodon binding domain
340	458	FunFam	G3DSA:3.30.930.10:FF:000097	Proline--tRNA ligase
10	476	SUPERFAMILY	SSF55681	Class II aaRS and biotin synthetases
10	476	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
385	465	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
385	465	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
244	384	FunFam	G3DSA:3.90.960.10:FF:000001	Proline--tRNA ligase
1	571	PIRSF	PIRSF001535	ProRS_1
1	571	InterPro	IPR023717	Prolyl-tRNA synthetase, class IIa, type 1
1	567	NCBIfam	TIGR00409	proline--tRNA ligase
1	567	InterPro	IPR004500	Prolyl-tRNA synthetase, class IIa, bacterial-type
17	456	CDD	cd00779	ProRS_core_prok
17	456	InterPro	IPR033730	Prokaryote proline-tRNA ligase core domain
473	567	Pfam	PF03129	Anticodon binding domain
473	567	InterPro	IPR004154	Anticodon-binding
218	388	SUPERFAMILY	SSF55826	YbaK/ProRS associated domain
218	388	InterPro	IPR036754	YbaK/aminoacyl-tRNA synthetase-associated domain superfamily
1	570	Hamap	MF_01569	Proline--tRNA ligase [proS].
1	570	InterPro	IPR023717	Prolyl-tRNA synthetase, class IIa, type 1
257	375	Pfam	PF04073	Aminoacyl-tRNA editing domain
257	375	InterPro	IPR007214	YbaK/aminoacyl-tRNA synthetase-associated 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

4 + 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 8W8J	X-ray	1.81 Å	A,B	100.0% 1-571	PDBe RCSB PDBj File	Viewing
PDB 8W8L	X-ray	1.82 Å	A,B	100.0% 1-571	PDBe RCSB PDBj File	Loaded
PDB 8W9I	X-ray	2.45 Å	A,B	100.0% 1-571	PDBe RCSB PDBj File	Loaded
PDB 5UCM	X-ray	2.60 Å	A,B	100.0% 1-571	PDBe RCSB PDBj File	Loaded
AlphaFold PA0956	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
9				0.622
1				0.208

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	21.99	0.876
2	2.57	0.073
3	2.22	0.054
4	2.04	0.045
5	1.28	0.013

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
2				0.274

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.

75 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
5CA	2I4N	Q6N5P6	449.5 Da LogP -3.34 TPSA 217.8	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
A5A	1NJ6	O26708	417.4 Da LogP -3.25 TPSA 217.8	1 viol.	✓ Clean	`C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@…`
ANP	6UYH	A0A4V8H034	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
HFG	6UYH	A0A4V8H034	414.7 Da LogP 1.88 TPSA 84.2	✓ Ro5	✓ Clean	`c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](…`
P5A	2I4M	Q6N5P6	443.4 Da LogP -2.84 TPSA 203.8	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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…`
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)[…`
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	Q8ZDW5	6.88	374.4 Da LogP 0.74 TPSA 138.2	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…`
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…`
CHEMBL5279127	P16659	6.31	443.4 Da LogP -2.84 TPSA 203.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C…`

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
ZINC1849658	1.000	414.7 Da LogP 1.88 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c…`
ZINC1849659	1.000	414.7 Da LogP 1.88 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1…`
ZINC1849660	1.000	414.7 Da LogP 1.88 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O`
ZINC5784191	1.000	414.7 Da LogP 1.88 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1…`
ZINC1849460	0.927	414.7 Da LogP 1.88 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1NCCC[C@H]1O)Cn1cnc2cc(Cl)c(Br)cc2c1=O`
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…`
ZINC1560411656	0.698	413.7 Da LogP 2.43 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1NCCC[C]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O`
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](…`
ZINC1571579	0.667	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O`
ZINC1571580	0.667	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O`
ZINC1571581	0.667	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O`
ZINC5641945	0.667	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O`
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…`
ZINC1560404579	0.615	412.7 Da LogP 2.92 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(CC1=C(O)CCCN1)Cn1cnc2cc(Br)c(Cl)cc2c1=O`
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…`

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.