Protein profile

KP13_03701

Protein thiJ

Genome: KpKP13

Gene: AHE46038.1 thiJ Structure source: ColabFold

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Amino acids 166

Annotations 0

Features 10

PDB binders 16

Druggability 0.694

Overview

Basic information about this protein and its source genome.

Accession: KP13_03701
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46038.1 thiJ
Status: annotated
Amino acids: 166
Structure source: ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.437
Human E-value: 2.72e-18
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 44.138
DEG E-value: 4.75e-34
Localization: Unknown
ColabFold pLDDT: 97.66

Selected Druggability evidence

ColabFold / curated 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 0.694

Structure CB_KP13_03701

Pocket Pocket 11

P2Rank 0.486

Structure CB_KP13_03701

Pocket Pocket 1

ColabFold model

FPocket 0.694 · Pocket 11

P2Rank 0.486 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 116 / 4744 genomes with a hit

Normalized 0.024

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
1	165	Gene3D	G3DSA:3.40.50.880	-
1	165	InterPro	IPR029062	Class I glutamine amidotransferase-like
2	141	CDD	cd03135	GATase1_DJ-1
3	157	SUPERFAMILY	SSF52317	Class I glutamine amidotransferase-like
3	157	InterPro	IPR029062	Class I glutamine amidotransferase-like
2	154	PANTHER	PTHR48094	PROTEIN/NUCLEIC ACID DEGLYCASE DJ-1-RELATED
5	139	Pfam	PF01965	DJ-1/PfpI family
5	139	InterPro	IPR002818	DJ-1/PfpI
2	152	NCBIfam	TIGR01383	DJ-1 family protein
2	152	InterPro	IPR006287	Protein/nucleic acid deglycase DJ-1

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 KP13_03701	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
11				0.694
3				0.409

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	8.01	0.426
2	7.19	0.374
3	1.57	0.024
4	1.35	0.016

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.

104 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
2HA	6F2F	O59413	90.1 Da LogP -1.46 TPSA 57.5	✓ Ro5	✓ Clean	`C(C(=O)CO)O`
72R	6AFC	Q99497	165.1 Da LogP 0.96 TPSA 46.2	✓ Ro5	✓ Clean	`c1cc2c(cc1F)C(=O)C(=O)N2`
72S	6AFD	Q99497	161.2 Da LogP 1.13 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cccc2c1NC(=O)C2=O`
72T	6AFE	Q99497	215.1 Da LogP 1.84 TPSA 46.2	✓ Ro5	✓ Clean	`c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O`
72U	6AFF	Q99497	205.2 Da LogP 0.61 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc2c1NC(=O)C2=O`
72V	6AFG	Q99497	161.2 Da LogP 0.85 TPSA 37.4	✓ Ro5	✓ Clean	`CN1c2ccccc2C(=O)C1=O`
73D	6AFI	Q99497	175.2 Da LogP 1.24 TPSA 37.4	✓ Ro5	✓ Clean	`CCN1c2ccccc2C(=O)C1=O`
73G	6AFJ	Q99497	261.3 Da LogP 1.56 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCOC(=O)CN1c2ccccc2C(=O)C1=O`
7MT	6F2F	O59413	556.4 Da LogP -2.25 TPSA 64.8	1 viol.	✓ Clean	`c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)…`
DTT	5SY6	Q99497	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
ISN	6AF5	Q99497	147.1 Da LogP 0.82 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(=O)N2`
MLA	3CZA	Q99497	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI	6HF6	O59413	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
P15	4P36	Q99497	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
P4C	3CZ9	Q99497	324.4 Da LogP -0.72 TPSA 92.7	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCC=O)O`
TLA	5IP5	Q99497	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`

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
CHEMBL5559797	Q99497	7.72	466.5 Da LogP 1.80 TPSA 120.0	✓ Ro5	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4c…`
CHEMBL5559582	Q99497	7.68	530.6 Da LogP 1.10 TPSA 135.9	1 viol.	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cccc(S(…`
CHEMBL5202724	Q99497	7.26	299.3 Da LogP 2.61 TPSA 46.6	✓ Ro5	✓ Clean	`COc1cc(F)cc2c1N(CCc1ccccc1)C(=O)C2=O`
DWT	Q99497	7.26	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL406190	Q99497	7.20	409.1 Da LogP 3.98 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2c(Br)cc(Br)cc21`
CHEMBL5192433	Q99497	7.07	289.7 Da LogP 3.69 TPSA 20.3	✓ Ro5	✓ Clean	`O=C1C(Cl)c2cc(F)ccc2N1CCc1ccccc1`
73H	Q99497	6.93	269.3 Da LogP 2.60 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CCN2c3ccc(cc3C(=O)C2=O)F`
CHEMBL5176828	Q99497	6.93	193.2 Da LogP 1.37 TPSA 37.4	✓ Ro5	✓ Clean	`CCN1C(=O)C(=O)c2cc(F)ccc21`
CHEMBL4802053	Q99497	6.92	360.4 Da LogP 1.08 TPSA 138.1	✓ Ro5	Alert	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[…`
CHEMBL5205386	Q99497	6.75	262.3 Da LogP 3.47 TPSA 34.1	✓ Ro5	Alert	`O=C1C=C(CCc2ccccc2)c2ccccc2C1=O`
CHEMBL395485	Q99497	6.57	425.1 Da LogP 3.95 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1`
CHEMBL5183846	Q99497	6.45	295.3 Da LogP 3.09 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CC2(c3ccccc3)CC2)c2ccc(F)cc21`
CHEMBL5209355	Q99497	6.29	349.3 Da LogP 1.18 TPSA 88.2	✓ Ro5	✓ Clean	`C#CCOc1cc2ccccc2cc1C(=O)NC1=CC(=O)C2OC2C1O`
CHEMBL244322	Q99497	6.17	409.1 Da LogP 4.25 TPSA 37.4	✓ Ro5	✓ Clean	`Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1`
CHEMBL5200261	Q99497	6.16	273.3 Da LogP 3.43 TPSA 20.3	✓ Ro5	✓ Clean	`O=C1C(F)c2cc(F)ccc2N1CCc1ccccc1`
73F	Q99497	6.15	251.3 Da LogP 2.46 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CCN2c3ccccc3C(=O)C2=O`
CHEMBL5198554	Q99497	6.07	249.3 Da LogP 2.79 TPSA 37.4	✓ Ro5	✓ Clean	`CC(C)(C)CCN1C(=O)C(=O)c2cc(F)ccc21`
CHEMBL5177048	Q99497	—	225.7 Da LogP 3.38 TPSA 29.1	✓ Ro5	✓ Clean	`CCC(C)c1ccc(NC(=O)CCl)cc1`
CHEMBL5185941	Q99497	—	688.6 Da LogP 4.27 TPSA 128.0	1 viol.	✓ Clean	`CC1=CC(C)=[N+]2C1=C(CCCCc1cn(CC(=O)N3CCc4nc(NC(…`
CHEMBL5188645	Q99497	—	479.6 Da LogP 1.38 TPSA 122.5	✓ Ro5	✓ Clean	`CN1C(=O)CC(C(=O)N2CCc3nc(NC(=O)[C@H]4CCN(C#N)C4…`
CHEMBL5191068	Q99497	—	1082.3 Da LogP 5.71 TPSA 267.0	3 viol.	✓ Clean	`CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCc3cn(CC…`
CHEMBL5193433	Q99497	—	396.5 Da LogP 1.41 TPSA 102.2	✓ Ro5	✓ Clean	`N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)Cc2ccncc2)…`
CHEMBL5196840	Q99497	—	204.6 Da LogP 1.87 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1csc(C(=O)CCl)c1`
CHEMBL5196847	Q99497	—	440.4 Da LogP 2.33 TPSA 89.3	✓ Ro5	✓ Clean	`N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)CCCCBr)CC3…`
CHEMBL5202220	Q99497	—	799.9 Da LogP 3.70 TPSA 249.4	2 viol.	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)Cn2cc(CCC…`
CHEMBL5204865	Q99497	—	332.3 Da LogP 0.83 TPSA 113.2	✓ Ro5	✓ Clean	`O=c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)F)c2)c[nH]1`
CHEMBL5527958	Q99497	—	500.6 Da LogP 1.52 TPSA 135.5	1 viol.	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cccc(S(…`
CHEMBL5532418	Q99497	—	572.7 Da LogP 2.66 TPSA 135.9	1 viol.	✓ Clean	`COc1ccc(C(=O)N2CCc3nc(NC(=O)[C@@H]4CCN(C#N)C4)s…`
CHEMBL5532466	Q99497	—	1334.6 Da LogP 5.86 TPSA 324.6	3 viol.	✓ Clean	`CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCc3cn(CC…`
CHEMBL5557416	Q99497	—	478.6 Da LogP 3.52 TPSA 102.2	✓ Ro5	✓ Clean	`Cc1csc(-c2cccc(C(=O)N3CCc4nc(NC(=O)[C@@H]5CCN(C…`
CHEMBL5561942	Q99497	—	535.1 Da LogP 2.28 TPSA 126.7	1 viol.	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2ccc(Cl)…`
CHEMBL5564608	Q99497	—	449.5 Da LogP 2.13 TPSA 128.2	✓ Ro5	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cccc(-c…`
CHEMBL5565792	Q99497	—	397.5 Da LogP 1.79 TPSA 109.6	✓ Ro5	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cccc(O)…`
CHEMBL5567367	Q99497	—	1162.4 Da LogP 7.45 TPSA 267.0	3 viol.	✓ Clean	`CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCc3cn(-c…`
CHEMBL5567754	Q99497	—	768.7 Da LogP 6.01 TPSA 128.0	2 viol.	✓ Clean	`CC1=CC(C)=[N+]2C1=C(CCCCc1cn(-c3ccc(F)c(C(=O)N4…`
CHEMBL5567756	Q99497	—	571.7 Da LogP 0.94 TPSA 147.0	1 viol.	✓ Clean	`CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4nc(NC(=O…`
CHEMBL5567767	Q99497	—	470.6 Da LogP 3.27 TPSA 102.2	✓ Ro5	✓ Clean	`N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cnc(-c4…`
CHEMBL5568566	Q99497	—	474.4 Da LogP 3.15 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C(=O)N2CCc3nc(NC(=O)[C@@H]4CCN(C#N)C4)sc3…`

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC2268444	1.000	251.3 Da LogP 2.46 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccccc21`
ZINC2332288	1.000	205.2 Da LogP 0.61 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc2c1NC(=O)C2=O`
ZINC2487385	1.000	215.1 Da LogP 1.84 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2c(cccc2C(F)(F)F)C1=O`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5423920	1.000	269.3 Da LogP 2.60 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(F)cc21`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC9583261	1.000	261.3 Da LogP 1.56 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCOC(=O)CN1C(=O)C(=O)c2ccccc21`
ZINC2983461	0.818	265.3 Da LogP 2.85 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCCc2ccccc2)c2ccccc21`
ZINC4744603	0.800	344.2 Da LogP 3.80 TPSA 37.4	✓ Ro5	✓ Clean	`Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1`
ZINC5234823	0.795	360.2 Da LogP 3.50 TPSA 46.6	✓ Ro5	✓ Clean	`COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1`
ZINC16946235	0.759	241.2 Da LogP 2.63 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2ccc(-c3ccc(F)cc3)cc2C1=O`
ZINC253787	0.758	205.3 Da LogP 3.55 TPSA 29.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc([C@H](C)CC)cc1`
ZINC253788	0.758	205.3 Da LogP 3.55 TPSA 29.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc([C@@H](C)CC)cc1`
ZINC1722373	0.756	233.2 Da LogP 0.78 TPSA 63.7	✓ Ro5	✓ Clean	`CCOC(=O)CN1C(=O)C(=O)c2ccccc21`
ZINC1607937	0.750	266.3 Da LogP 2.55 TPSA 40.6	✓ Ro5	✓ Clean	`CN1C(=O)c2ccccc2N(C)C(=O)c2ccccc21`
ZINC373252	0.735	233.4 Da LogP 4.18 TPSA 29.1	✓ Ro5	✓ Clean	`CC[C@@H](C)c1ccc(NC(=O)CC(C)C)cc1`
ZINC373254	0.735	233.4 Da LogP 4.18 TPSA 29.1	✓ Ro5	✓ Clean	`CC[C@H](C)c1ccc(NC(=O)CC(C)C)cc1`
ZINC3130265	0.733	320.3 Da LogP 1.45 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCN2C(=O)C(=O)c3ccccc32)c2ccccc21`
ZINC1613212	0.732	261.3 Da LogP 1.63 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCOC(=O)CN1C(=O)c2ccccc2C1=O`
ZINC16974563	0.727	238.2 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C(=O)Nc2ccccc21`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC100643790	0.714	290.3 Da LogP 3.43 TPSA 58.2	✓ Ro5	Alert	`Cc1cccc2c1N/C(=C1\Nc3c(C)cccc3C1=O)C2=O`
ZINC104252805	0.714	298.2 Da LogP 3.09 TPSA 58.2	✓ Ro5	Alert	`O=C1/C(=C2\Nc3ccc(F)cc3C2=O)Nc2ccc(F)cc21`
ZINC104252809	0.714	298.2 Da LogP 3.09 TPSA 58.2	✓ Ro5	Alert	`O=C1/C(=C2/Nc3ccc(F)cc3C2=O)Nc2ccc(F)cc21`
ZINC2173005	0.714	306.3 Da LogP 1.40 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C(=O)N(CN2C(=O)C(=O)c3ccccc32)c2ccccc21`
ZINC462619	0.714	233.3 Da LogP 3.12 TPSA 46.2	✓ Ro5	✓ Clean	`CC[C@@H](C)c1ccc(NC(=O)CC(C)=O)cc1`
ZINC462621	0.714	233.3 Da LogP 3.12 TPSA 46.2	✓ Ro5	✓ Clean	`CC[C@H](C)c1ccc(NC(=O)CC(C)=O)cc1`
ZINC5456564	0.714	219.3 Da LogP 3.94 TPSA 29.1	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ccc([C@@H](C)CC)cc1`
ZINC5456569	0.714	219.3 Da LogP 3.94 TPSA 29.1	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ccc([C@H](C)CC)cc1`
ZINC3845334	0.711	219.2 Da LogP 1.00 TPSA 72.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cccc2c1NC(=O)C2=O`
ZINC2488440	0.707	285.7 Da LogP 3.11 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21`
ZINC2941174	0.707	330.2 Da LogP 3.22 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21`
ZINC4318197	0.707	265.3 Da LogP 2.77 TPSA 37.4	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1`
ZINC9583265	0.702	340.2 Da LogP 2.32 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCOC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC1657402	0.697	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccccc2)c2ccccc21`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC23257111	0.692	349.4 Da LogP 2.03 TPSA 43.9	✓ Ro5	✓ Clean	`O=C1C(=O)N(CN2CCN(CCc3ccccc3)CC2)c2ccccc21`
ZINC2383134600	0.692	290.3 Da LogP 2.55 TPSA 40.6	✓ Ro5	Alert	`CN1C(=O)C(=C2C(=O)N(C)c3ccccc32)c2ccccc21`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC45069770	0.692	285.3 Da LogP 4.61 TPSA 20.3	✓ Ro5	✓ Clean	`CN1C(=O)c2ccccc2-c2ccccc2-c2ccccc21`
ZINC5526456	0.692	220.2 Da LogP 0.60 TPSA 88.0	✓ Ro5	✓ Clean	`COC(=O)c1cccc2c1NC(=O)/C2=N\O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)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.