Protein profile

KP13_03589

Cysteinyl-tRNA synthetase

Genome: KpKP13

Gene: AHE45932.1 cysS Structure source: AlphaFold + ColabFold UniProt A0A0H3GT08

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Amino acids 461

Annotations 10

Features 30

PDB binders 1

Druggability 0.222

Overview

Basic information about this protein and its source genome.

Accession: KP13_03589
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45932.1 cysS
Status: annotated
Amino acids: 461
Structure source: AlphaFold + ColabFold

6.1.1.16

GO:0006423 The process of coupling cysteine to cysteinyl-tRNA, catalyzed by cysteinyl-tRNA synthetase. A cysteinyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a cysteine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification. 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: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: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 (%): 55.952
Human E-value: 1.66e-25
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.879
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.57

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 0.222

Structure A0A0H3GT08

Pocket Pocket 1

P2Rank 0.925

Structure A0A0H3GT08

Pocket Pocket 1

ColabFold model

FPocket 0.488 · Pocket 4

P2Rank 0.944 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 307 / 4744 genomes with a hit

Normalized 0.065

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)

6.1.1.16

Gene Ontology (GO)

GO:0006423 The process of coupling cysteine to cysteinyl-tRNA, catalyzed by cysteinyl-tRNA synthetase. A cysteinyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a cysteine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification.
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: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: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:0004817 Catalysis of the reaction: ATP + L-cysteine + tRNA(Cys) = AMP + diphosphate + L-cysteinyl-tRNA(Cys).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0008270 Binding to a zinc ion (Zn).

Sequence Features

Domain/signature hits from InterPro and related databases.

30 records

Show feature table

Start	End	DB	Term	Name
3	305	CDD	cd00672	CysRS_core
3	305	InterPro	IPR032678	tRNA synthetases class I, catalytic domain
1	303	FunFam	G3DSA:3.40.50.620:FF:000009	Cysteine--tRNA ligase
2	460	PANTHER	PTHR10890	CYSTEINYL-TRNA SYNTHETASE
2	460	InterPro	IPR024909	Cysteinyl-tRNA synthetase/mycothiol ligase
15	313	Pfam	PF01406	tRNA synthetases class I (C) catalytic domain
15	313	InterPro	IPR032678	tRNA synthetases class I, catalytic domain
1	313	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
341	402	SMART	SM00840	dalr_2_4
341	402	InterPro	IPR015273	Cysteinyl-tRNA synthetase, class Ia, DALR
306	460	CDD	cd07963	Anticodon_Ia_Cys
2	461	Hamap	MF_00041	Cysteine--tRNA ligase [cysS].
2	461	InterPro	IPR015803	Cysteine-tRNA ligase
222	243	PRINTS	PR00983	Cysteinyl-tRNA synthetase signature
222	243	InterPro	IPR024909	Cysteinyl-tRNA synthetase/mycothiol ligase
25	36	PRINTS	PR00983	Cysteinyl-tRNA synthetase signature
25	36	InterPro	IPR024909	Cysteinyl-tRNA synthetase/mycothiol ligase
61	70	PRINTS	PR00983	Cysteinyl-tRNA synthetase signature
61	70	InterPro	IPR024909	Cysteinyl-tRNA synthetase/mycothiol ligase
191	209	PRINTS	PR00983	Cysteinyl-tRNA synthetase signature
191	209	InterPro	IPR024909	Cysteinyl-tRNA synthetase/mycothiol ligase
303	461	FunFam	G3DSA:1.20.120.1910:FF:000001	Cysteine--tRNA ligase
1	302	Gene3D	G3DSA:3.40.50.620	HUPs
1	302	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
341	402	Pfam	PF09190	DALR domain
303	461	Gene3D	G3DSA:1.20.120.1910	-
316	460	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
316	460	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
2	460	NCBIfam	TIGR00435	cysteine--tRNA ligase
2	460	InterPro	IPR015803	Cysteine-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_A0A0H3GT08	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03589	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				0.222

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	20.55	0.857
2	2.48	0.068
3	2.13	0.049
4	1.82	0.035
5	1.59	0.025

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
4				0.488

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	23.48	0.889
2	2.88	0.092
3	1.53	0.022
4	1.5	0.021

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.

79 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
PG5	6UJD	A0A1T3F4R2	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`

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
U7S	Q8NY00	10.40	450.4 Da LogP 5.19 TPSA 56.9	1 viol.	✓ Clean	`Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccccc3N2`
CHEMBL362023	Q8NY00	8.48	467.4 Da LogP 4.16 TPSA 88.5	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2sccc2n1`
CHEMBL424799	Q8NY00	8.42	437.8 Da LogP 4.97 TPSA 62.0	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc2ccccc2[nH]1`
CHEMBL359928	Q8NY00	8.41	472.2 Da LogP 4.10 TPSA 69.8	✓ Ro5	✓ Clean	`O=c1nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12`
CHEMBL182767	Q8NY00	8.31	516.3 Da LogP 4.91 TPSA 79.3	1 viol.	✓ Clean	`CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2sccc2n1`
CHEMBL182960	Q8NY00	8.30	439.2 Da LogP 4.03 TPSA 65.6	✓ Ro5	✓ Clean	`Brc1cc(Br)cc(CNCCCNc2nc3ccc[nH]c-3n2)c1`
CHEMBL2096779	Q8NY00	8.20	480.2 Da LogP 4.38 TPSA 77.7	✓ Ro5	✓ Clean	`Brc1cc(Br)c2c(c1)[C@H](NCCCNc1nc3ccc[nH]c-3n1)C…`
CHEMBL368020	Q8NY00	8.15	461.4 Da LogP 4.10 TPSA 88.5	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2ccccc2n1`
CHEMBL425169	Q8NY00	8.09	466.2 Da LogP 4.45 TPSA 70.1	✓ Ro5	✓ Clean	`Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12`
CHEMBL426613	Q8NY00	8.09	462.8 Da LogP 4.70 TPSA 82.1	✓ Ro5	✓ Clean	`Oc1nc(NCCCNC2CCNc3c(Cl)cc(Br)cc32)nc2ccccc12`
CHEMBL182414	Q8NY00	8.01	510.2 Da LogP 4.85 TPSA 79.3	1 viol.	✓ Clean	`CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2ccccc2n1`
CHEMBL182225	Q8NY00	7.96	480.2 Da LogP 4.43 TPSA 77.7	✓ Ro5	✓ Clean	`Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2`
YY3	P49589	7.92	499.6 Da LogP 4.51 TPSA 87.6	✓ Ro5	✓ Clean	`Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN…`
CHEMBL361649	Q8NY00	7.89	479.2 Da LogP 5.04 TPSA 64.8	1 viol.	✓ Clean	`Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2`
CHEMBL361788	Q8NY00	7.89	513.3 Da LogP 4.87 TPSA 82.1	1 viol.	✓ Clean	`Oc1nc(NCCCNC2CCNc3c(Br)cc(Br)cc32)nc2ccsc12`
CHEMBL183110	Q8NY00	7.80	475.4 Da LogP 4.68 TPSA 64.8	✓ Ro5	✓ Clean	`CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2`
CHEMBL180309	Q8NY00	7.77	482.2 Da LogP 5.08 TPSA 62.0	1 viol.	✓ Clean	`CCOc1c(Br)cc(Br)cc1CNCCCNc1nc2ccccc2[nH]1`
CHEMBL185486	Q8NY00	7.77	433.4 Da LogP 4.32 TPSA 71.2	✓ Ro5	✓ Clean	`CCOc1c(Br)cc(OC)cc1CNCCCNc1nc2ccccc2[nH]1`
CHEMBL425706	Q8NY00	7.77	503.4 Da LogP 4.45 TPSA 82.1	1 viol.	✓ Clean	`CCc1cc(I)c2c(c1)C(NCCCNc1nc(O)c3ccccc3n1)CCN2`
CHEMBL182821	Q8NY00	7.75	476.4 Da LogP 4.03 TPSA 77.7	✓ Ro5	✓ Clean	`CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccc[nH]c-3n1)CCN2`
CHEMBL182263	Q8NY00	7.54	438.2 Da LogP 4.68 TPSA 52.7	✓ Ro5	✓ Clean	`Brc1cc(Br)cc(CNCCCNc2nc3ccccc3[nH]2)c1`
5CA	P9WJM9	7.31	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)…`
CHEMBL185520	Q8NY00	7.27	462.2 Da LogP 5.16 TPSA 63.6	1 viol.	✓ Clean	`N#Cc1c(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccccc12`
CHEMBL181657	Q8NY00	7.00	394.7 Da LogP 5.79 TPSA 37.0	1 viol.	✓ Clean	`Clc1cc(Cl)c(Cl)c(CNCCCNc2ccc3ccccc3n2)c1`
CHEMBL182650	Q8NY00	6.48	441.2 Da LogP 4.51 TPSA 53.2	✓ Ro5	✓ Clean	`O=C(NCCCNCc1cc(Br)cc(Br)c1)Nc1ccccc1`
CHEMBL2087361	P49589	6.19	391.4 Da LogP 3.16 TPSA 74.7	✓ Ro5	✓ Clean	`C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1`
CHEMBL359723	Q8NY00	6.00	411.7 Da LogP 5.35 TPSA 54.3	1 viol.	✓ Clean	`O=c1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)oc2ccccc12`
CHEMBL1795953	P9WJM9	—	564.2 Da LogP 6.05 TPSA 75.7	2 viol.	✓ Clean	`CN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1c…`

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
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC43207566	1.000	391.4 Da LogP 3.16 TPSA 74.7	✓ Ro5	✓ Clean	`C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC98023177	1.000	499.6 Da LogP 4.51 TPSA 87.5	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC…`
ZINC146550081	0.880	485.6 Da LogP 4.17 TPSA 96.3	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC…`
ZINC2382328959	0.849	487.6 Da LogP 4.34 TPSA 87.5	✓ Ro5	✓ Clean	`COc1cc(N(C)CCN(C)C)c(NC(C)=O)cc1Nc1nccc(-c2cn(C…`
ZINC1083817667	0.841	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	0.841	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	0.828	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	0.828	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](…`
ZINC1911936317	0.818	486.6 Da LogP 4.45 TPSA 93.5	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC…`
ZINC936069043	0.785	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…`
ZINC14967098	0.774	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	0.774	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	0.774	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	0.774	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…`
ZINC147059673	0.756	485.6 Da LogP 4.50 TPSA 98.4	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC…`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC146451979	0.724	445.6 Da LogP 3.97 TPSA 84.5	✓ Ro5	✓ Clean	`COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccc…`
ZINC12405780	0.712	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	0.712	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	0.712	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	0.712	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC146568246	0.700	475.6 Da LogP 4.29 TPSA 101.6	✓ Ro5	✓ Clean	`COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c…`
ZINC140264883	0.688	223.3 Da LogP -0.43 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCON`
ZINC143705779	0.688	443.5 Da LogP -0.34 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC33358855	0.688	207.3 Da LogP -0.36 TPSA 62.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCN`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44583772	0.688	356.5 Da LogP 0.66 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCS`
ZINC5024003	0.688	251.3 Da LogP -0.34 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCN`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC575432090	0.688	355.4 Da LogP -0.38 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCON`
ZINC575432265	0.688	399.5 Da LogP -0.36 TPSA 109.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC71254558	0.688	444.6 Da LogP 0.70 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC71254563	0.688	488.6 Da LogP 0.71 TPSA 92.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC83253927	0.688	400.5 Da LogP 0.68 TPSA 73.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC83253930	0.688	224.3 Da LogP 0.61 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCS`
ZINC83253936	0.688	383.5 Da LogP -0.29 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC90556279	0.688	295.4 Da LogP -0.33 TPSA 81.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCN`
ZINC90556280	0.688	339.4 Da LogP -0.31 TPSA 90.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCN`
ZINC90556286	0.688	312.4 Da LogP 0.65 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCS`
ZINC90556287	0.688	268.4 Da LogP 0.63 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCS`
ZINC96503353	0.688	471.6 Da LogP -0.26 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN`

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.