Protein profile

KP13_01784

Prolyl-tRNA synthetase

Genome: KpKP13

Gene: proS AHE46224.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GS78

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Amino acids 572

Annotations 10

Features 45

PDB binders 10

Druggability 0.725

Overview

Basic information about this protein and its source genome.

Accession: KP13_01784
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: proS AHE46224.1
Status: annotated
Amino acids: 572
Structure source: AlphaFold + ColabFold

6.1.1.15

GO:0004827 Catalysis of the reaction: ATP + L-proline + tRNA(Pro) = AMP + diphosphate + L-prolyl-tRNA(Pro). 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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.575
Human E-value: 6.860000000000001e-64
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 94.755
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.43

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 0.725

Structure A0A0H3GS78

Pocket Pocket 1

P2Rank 0.924

Structure A0A0H3GS78

Pocket Pocket 1

ColabFold model

FPocket 0.415 · Pocket 20

P2Rank 0.876 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 405 / 4744 genomes with a hit

Normalized 0.085

Sequence

Primary amino-acid sequence viewer.

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:0004827 Catalysis of the reaction: ATP + L-proline + tRNA(Pro) = AMP + diphosphate + L-prolyl-tRNA(Pro).
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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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: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: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.

45 records

Show feature table

Start	End	DB	Term	Name
95	459	Pfam	PF00587	tRNA synthetase class II core domain (G, H, P, S and T)
95	459	InterPro	IPR002314	Aminoacyl-tRNA synthetase, class II (G/ P/ S/T)
388	467	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
388	467	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
1	572	PIRSF	PIRSF001535	ProRS_1
1	572	InterPro	IPR023717	Prolyl-tRNA synthetase, class IIa, type 1
1	571	Hamap	MF_01569	Proline--tRNA ligase [proS].
1	571	InterPro	IPR023717	Prolyl-tRNA synthetase, class IIa, type 1
242	387	Gene3D	G3DSA:3.90.960.10	-
242	387	InterPro	IPR036754	YbaK/aminoacyl-tRNA synthetase-associated domain superfamily
219	390	SUPERFAMILY	SSF55826	YbaK/ProRS associated domain
219	390	InterPro	IPR036754	YbaK/aminoacyl-tRNA synthetase-associated domain superfamily
342	460	FunFam	G3DSA:3.30.930.10:FF:000097	Proline--tRNA ligase
1	568	NCBIfam	TIGR00409	proline--tRNA ligase
1	568	InterPro	IPR004500	Prolyl-tRNA synthetase, class IIa, bacterial-type
473	567	CDD	cd00861	ProRS_anticodon_short
473	567	InterPro	IPR044140	Proline--tRNA ligase, anticodon binding domain
226	387	CDD	cd04334	ProRS-INS
2	568	PANTHER	PTHR42753	MITOCHONDRIAL RIBOSOME PROTEIN L39/PROLYL-TRNA LIGASE FAMILY MEMBER
10	478	SUPERFAMILY	SSF55681	Class II aaRS and biotin synthetases
10	478	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
3	241	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
3	241	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
257	376	Pfam	PF04073	Aminoacyl-tRNA editing domain
257	376	InterPro	IPR007214	YbaK/aminoacyl-tRNA synthetase-associated domain
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
144	155	PRINTS	PR01046	Prolyl-tRNA synthetase signature
144	155	InterPro	IPR002316	Proline-tRNA ligase, class IIa
104	115	PRINTS	PR01046	Prolyl-tRNA synthetase signature
104	115	InterPro	IPR002316	Proline-tRNA ligase, class IIa
244	386	FunFam	G3DSA:3.90.960.10:FF:000001	Proline--tRNA ligase
468	566	Gene3D	G3DSA:3.40.50.800	-
468	566	InterPro	IPR036621	Anticodon-binding domain superfamily
38	468	ProSiteProfiles	PS50862	Aminoacyl-transfer RNA synthetases class-II family profile.
38	468	InterPro	IPR006195	Aminoacyl-tRNA synthetase, class II
15	303	FunFam	G3DSA:3.30.930.10:FF:000043	Proline--tRNA ligase
462	571	SUPERFAMILY	SSF52954	Class II aaRS ABD-related
475	567	Pfam	PF03129	Anticodon binding domain
475	567	InterPro	IPR004154	Anticodon-binding
17	458	CDD	cd00779	ProRS_core_prok
17	458	InterPro	IPR033730	Prokaryote proline-tRNA ligase core domain
468	566	FunFam	G3DSA:3.40.50.800:FF:000006	Proline--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.

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_A0A0H3GS78	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01784	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
1				0.725
2				0.548

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	18.9	0.832
2	6.13	0.305
3	1.43	0.019
4	1.34	0.015

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
20				0.415
1				0.367

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	19.75	0.844
2	2.88	0.091
3	1.11	0.008
4	0.92	0.004

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.

81 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	1NJ1	O26708	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)…`
86U	5XIH	S8G8I1	321.3 Da LogP 1.78 TPSA 64.0	✓ Ro5	✓ Clean	`c1c2c(cc(c1F)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3`
86X	5XII	S8G8I1	337.8 Da LogP 2.29 TPSA 64.0	✓ Ro5	✓ Clean	`c1c2c(cc(c1Cl)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3`
873	5XIJ	S8G8I1	303.4 Da LogP 0.26 TPSA 87.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N(C=N2)C[C@@H](C[C@@H]3[C@@H](C…`
87C	5XIK	S8G8I1	305.4 Da LogP 0.19 TPSA 84.2	✓ Ro5	✓ Clean	`C1CCC2=C(C1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@@H](CC…`
87F	5XIG	S8G8I1	285.3 Da LogP 1.50 TPSA 64.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3`
9SF	6A88	S8G8I1	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@H](CCCN…`
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](…`

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…`
P5A	P16659	8.37	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)…`
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
ZINC1571579	1.000	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O`
ZINC1571580	1.000	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O`
ZINC1571581	1.000	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O`
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`
ZINC5641945	1.000	301.3 Da LogP 0.47 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=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`
ZINC14967098	0.706	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…`
ZINC218033334	0.706	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	0.706	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	0.706	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`
ZINC526061700	0.698	300.4 Da LogP 1.91 TPSA 72.2	✓ Ro5	✓ Clean	`O=C(C[C@H]1CCCC[C@@H]1O)Cn1cnc2ccccc2c1=O`
ZINC240894758	0.679	272.3 Da LogP 2.34 TPSA 55.1	✓ Ro5	✓ Clean	`O=c1c2ccccc2ncn1C[C@H](O)CC1CCCC1`
ZINC240894759	0.679	272.3 Da LogP 2.34 TPSA 55.1	✓ Ro5	✓ Clean	`O=c1c2ccccc2ncn1C[C@@H](O)CC1CCCC1`
ZINC1560406176	0.679	300.3 Da LogP 0.63 TPSA 84.2	✓ Ro5	✓ Clean	`O=C(C[C]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O`
ZINC1083817667	0.649	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…`
ZINC936069043	0.649	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	0.649	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	0.646	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	0.646	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	0.646	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	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC168710640	0.640	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	0.640	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](…`
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`
ZINC1240209978	0.596	272.3 Da LogP 2.63 TPSA 62.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(-c2ccc3n[nH]cc3c2)c1`
ZINC1574270	0.589	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	0.589	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…`
ZINC12921014	0.587	332.4 Da LogP 2.20 TPSA 69.8	✓ Ro5	✓ Clean	`O=c1c2ccccc2ncn1CCCn1cnc2ccccc2c1=O`
ZINC3851415	0.587	346.4 Da LogP 2.59 TPSA 69.8	✓ Ro5	✓ Clean	`O=c1c2ccccc2ncn1CCCCn1cnc2ccccc2c1=O`
ZINC406602	0.586	301.4 Da LogP 1.68 TPSA 67.2	✓ Ro5	✓ Clean	`O=c1c2ccccc2ncn1C[C@H](O)CNC1CCCCC1`
ZINC5739636	0.586	301.4 Da LogP 1.68 TPSA 67.2	✓ Ro5	✓ Clean	`O=c1c2ccccc2ncn1C[C@@H](O)CNC1CCCCC1`
ZINC58201920	0.583	300.3 Da LogP -0.21 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCCNC1=O`
ZINC58201921	0.583	300.3 Da LogP -0.21 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(Cn1cnc2ccccc2c1=O)N[C@H]1CCCNC1=O`
ZINC13547650	0.574	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	0.574	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	0.574	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	0.574	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	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC24951137	0.560	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…`
ZINC71825029	0.559	301.4 Da LogP 1.49 TPSA 58.4	✓ Ro5	✓ Clean	`CC1CCN(C[C@H](O)Cn2cnc3ccccc3c2=O)CC1`
ZINC71825030	0.559	301.4 Da LogP 1.49 TPSA 58.4	✓ Ro5	✓ Clean	`CC1CCN(C[C@@H](O)Cn2cnc3ccccc3c2=O)CC1`
ZINC14967079	0.558	461.4 Da LogP -2.95 TPSA 258.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC63856830	0.558	240.2 Da LogP 1.06 TPSA 55.1	✓ Ro5	✓ Clean	`O=c1c2cc(F)c(F)cc2ncn1CCCO`
ZINC6086732	0.554	271.3 Da LogP 1.46 TPSA 64.0	✓ Ro5	✓ Clean	`O=C(Cn1cnc2ccccc2c1=O)NC1CCCC1`
ZINC7268731	0.554	272.3 Da LogP -0.05 TPSA 84.3	✓ Ro5	✓ Clean	`O=C(Cn1cnc2ccccc2c1=O)N1CCNC1=O`
ZINC40351417	0.551	208.2 Da LogP 0.21 TPSA 72.2	✓ Ro5	✓ Clean	`O=C(O)Cn1cnc2c(c1=O)CCCC2`

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.