Protein profile

KP13_04983

putative O-methyltransferase

Genome: KpKP13

Gene: AHE44844.1 Structure source: Experimental + ColabFold UniProt A6T8J6

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Amino acids 224

Annotations 1

Features 10

PDB binders 83

Druggability 0.44

Overview

Basic information about this protein and its source genome.

Accession: KP13_04983
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44844.1
Status: annotated
Amino acids: 224
Structure source: Experimental + ColabFold

GO:0008171 Catalysis of the transfer of a methyl group to the oxygen atom of an acceptor molecule.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.538
Human E-value: 6.21e-11
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.06

Selected Druggability evidence

PDB experimental structure

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 0.44

Structure 3TFW

Pocket Pocket 2

P2Rank 0.256

Structure 3TFW

Pocket Pocket 1

ColabFold model

FPocket 0.795 · Pocket 1

P2Rank 0.348 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 55 / 4744 genomes with a hit

Normalized 0.012

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0008171 Catalysis of the transfer of a methyl group to the oxygen atom of an acceptor molecule.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
64	165	CDD	cd02440	AdoMet_MTases
4	223	ProSiteProfiles	PS51682	SAM-dependent O-methyltransferase class I-type profile.
4	223	InterPro	IPR002935	Class I-like SAM-dependent O-methyltransferase
1	224	Gene3D	G3DSA:3.40.50.150	Vaccinia Virus protein VP39
1	224	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
28	210	Pfam	PF01596	O-methyltransferase
28	210	InterPro	IPR002935	Class I-like SAM-dependent O-methyltransferase
16	219	PANTHER	PTHR10509	O-METHYLTRANSFERASE-RELATED
8	220	SUPERFAMILY	SSF53335	S-adenosyl-L-methionine-dependent methyltransferases
8	220	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily

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

1 + 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 3TFW	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold KP13_04983	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
5				0.44
10				0.32

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	7.75	0.411
2	7.24	0.377
3	7.18	0.373
4	5.67	0.274
5	4.18	0.17

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				0.795
13				0.249

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	3.77	0.145
2	2.4	0.064
3	2.12	0.049
4	2.01	0.043
5	1.06	0.006

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.

207 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
2F6	4P58	O88587	162.2 Da LogP 1.12 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1c(cn(n1)C)c2cc[nH]n2`
2X1	4PYQ	P22734	283.3 Da LogP 2.07 TPSA 117.0	✓ Ro5	✓ Clean	`[H]/N=C(/c1ccc(cc1)NC(=O)Nc2cccc(c2)CN)\N`
4FE	3CBG	Q55813	194.2 Da LogP 1.50 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(cc1O)\C=C\C(=O)O`
542	3HVH	P22734	536.5 Da LogP 1.69 TPSA 174.9	3 viol.	Alert	`CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3…`
610	3OE4	P22734	458.4 Da LogP -0.25 TPSA 206.0	1 viol.	Alert	`c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H…`
611	3OE5	P22734	449.4 Da LogP 0.93 TPSA 175.3	✓ Ro5	Alert	`c1cnccc1S[C@H]2[C@@H]([C@@H]([C@H](O2)/C=C/CNC(…`
619	3HVI	P22734	550.5 Da LogP 2.08 TPSA 174.9	3 viol.	Alert	`CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O…`
637	3NW9	P22734	521.5 Da LogP 1.96 TPSA 162.8	1 viol.	Alert	`Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
659	3NWB	P22734	538.5 Da LogP 2.67 TPSA 154.7	1 viol.	Alert	`CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)…`
662	3NWE	P22734	562.6 Da LogP 3.75 TPSA 154.7	1 viol.	Alert	`CCCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O…`
6OW	5K01	P22734	212.3 Da LogP 2.34 TPSA 46.0	✓ Ro5	✓ Clean	`Cc1ccn2c(c1)nc(c2c3ccn[nH]3)C`
6OZ	5K0C	P22734	297.4 Da LogP 4.48 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3`
6P0	5K0N	P22734	308.4 Da LogP 3.21 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1c(cn(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC`
6P1	5K0F	P22734	313.4 Da LogP 4.31 TPSA 50.8	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccc(cc3)OC`
6P2	5K0J	P22734	325.4 Da LogP 4.24 TPSA 50.8	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC`
6P4	5K03	P22734	212.3 Da LogP 2.34 TPSA 46.0	✓ Ro5	✓ Clean	`Cc1ccc2nc(c(n2c1)c3ccn[nH]3)C`
6P5	5K05	P22734	255.3 Da LogP 3.82 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2nc(c(s2)c3ccn[nH]3)C`
6PM	5K0G	P22734	296.4 Da LogP 3.28 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1c(cn(n1)C)c2cc(n[nH]2)[C@@H](C)c3ccc(cc3)OC`
6PQ	5K09	P22734	299.4 Da LogP 3.75 TPSA 50.8	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC`
6PS	5K0B	P22734	283.4 Da LogP 4.30 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccccc3`
705	3HVJ	P22734	564.6 Da LogP 2.47 TPSA 174.9	3 viol.	Alert	`CCCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](…`
719	3HVK	P22734	566.5 Da LogP 1.05 TPSA 195.1	3 viol.	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NC\C=C\[C@@H]3[C@…`
72M	5LQK	P22734	532.6 Da LogP 1.32 TPSA 188.9	3 viol.	Alert	`Cc1ccc(cc1)Cc2cc(c(c(c2)O)O)C(=O)NC/C=C/[C@@H]3…`
72N	5LQJ	P22734	199.3 Da LogP 2.45 TPSA 30.7	✓ Ro5	✓ Clean	`Cc1nnc(n1c2ccccc2)C3CC3`
72O	5LQN	P22734	305.8 Da LogP 4.07 TPSA 50.8	✓ Ro5	✓ Clean	`Cc1c(sc(n1)COc2cccc(c2)Cl)c3ccn[nH]3`
72W	5LQR	P22734	535.5 Da LogP 2.21 TPSA 162.8	1 viol.	Alert	`CCc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3…`
731	5LR6	P22734	367.5 Da LogP 3.11 TPSA 65.1	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)c4ccccc4`
75Z	5P8X	P22734	458.5 Da LogP 3.54 TPSA 139.8	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4…`
763	5P8Y	P22734	435.5 Da LogP 4.05 TPSA 96.6	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCOCn3ccc4c3ccn…`
766	5P8Z	P22734	436.5 Da LogP 5.27 TPSA 82.5	1 viol.	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s…`
769	5P90	P22734	431.5 Da LogP 4.63 TPSA 87.4	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCC/C=C/Cn3ccc4c3…`
76B	5P91	P22734	433.4 Da LogP 3.36 TPSA 124.0	✓ Ro5	Alert	`Cc1cc(ccn1)c2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4…`
76G	5P92	P22734	436.5 Da LogP 5.27 TPSA 82.5	1 viol.	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4ccncc4s…`
76S	5P93	P22734	419.4 Da LogP 3.06 TPSA 124.0	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4…`
76T	5P94	P22734	482.5 Da LogP 5.32 TPSA 110.3	1 viol.	Alert	`c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc…`
77H	5P96	P22734	450.5 Da LogP 3.23 TPSA 139.2	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(…`
77K	5P97	P22734	341.3 Da LogP 2.57 TPSA 87.4	✓ Ro5	Alert	`Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F`
77N	5P9A	P22734	452.4 Da LogP 2.07 TPSA 148.4	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCOCCn3cnc4c3ncn…`
77P	5P9B	P22734	412.4 Da LogP 1.56 TPSA 144.7	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c3cc(ncn…`
77Q	5P9C	P22734	433.5 Da LogP 4.85 TPSA 87.4	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3ccc4c3ccn…`
77R	5P9D	P22734	383.4 Da LogP 3.70 TPSA 87.4	✓ Ro5	Alert	`c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3ccnc3)F`
77S	5P9E	P22734	432.5 Da LogP 3.59 TPSA 111.1	✓ Ro5	Alert	`c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4…`
7JD	5P9T	P22734	256.2 Da LogP 2.43 TPSA 66.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc3c(c(c2)O)N=CNC3=O)F`
7JE	5P9N	P22734	497.5 Da LogP 4.80 TPSA 107.6	✓ Ro5	Alert	`Cn1c2ccc(cc2cn1)[C@@H](c3cccc(c3)CNC(=O)c4cc(cc…`
7JF	5P9O	P22734	368.3 Da LogP 4.38 TPSA 66.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4ccc(cc4)F…`
7JG	5P9P	P22734	350.3 Da LogP 4.24 TPSA 66.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c3c(c2c4ccc(cc4)F)C(=O)NC=N3)O)F`
7JH	5PA5	P22734	273.3 Da LogP 2.37 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc3c(c(c2)O)N=CNC3=O`
7JJ	5P9R	P22734	290.7 Da LogP 3.09 TPSA 66.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F`
7JK	5P9S	P22734	384.5 Da LogP 2.05 TPSA 89.5	✓ Ro5	✓ Clean	`Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C`
7JL	5P9U	P22734	241.0 Da LogP 1.39 TPSA 66.0	✓ Ro5	✓ Clean	`c1c(cc(c2c1C(=O)NC=N2)O)Br`
7JM	5P9V	P22734	253.3 Da LogP 2.00 TPSA 78.9	✓ Ro5	✓ Clean	`Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O`
7JN	5P9W	P22734	534.5 Da LogP 2.80 TPSA 154.7	1 viol.	Alert	`CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)[C@@H…`
7JO	5P9X	P22734	524.5 Da LogP 1.45 TPSA 188.9	3 viol.	Alert	`C[C@H](C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc…`
7JP	5P9Y	P22734	442.5 Da LogP 5.13 TPSA 72.9	1 viol.	✓ Clean	`c1cc(ccc1c2cc3c(c(c2)O)N=CN(C3=O)CCCCCn4ccc5c4c…`
7JQ	5P9Z	P22734	240.2 Da LogP 3.14 TPSA 46.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc3cncnc3c(c2)O)F`
7JR	5PA0	P22734	201.2 Da LogP 1.76 TPSA 42.2	✓ Ro5	✓ Clean	`CN1C=C(C=C(C1=O)O)c2ccccc2`
7JS	5PA1	P22734	239.2 Da LogP 3.75 TPSA 33.1	✓ Ro5	✓ Clean	`c1cc2cc(cc(c2nc1)O)c3ccc(cc3)F`
7JU	5PA2	P22734	274.2 Da LogP 2.57 TPSA 66.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc3c(c(c2F)O)N=CNC3=O)F`
7JV	5PA3	P22734	282.3 Da LogP 2.44 TPSA 75.2	✓ Ro5	✓ Clean	`COCc1ccccc1c2cc3c(c(c2)O)NC=NC3=O`
7JW	5PA6	P22734	240.2 Da LogP 3.14 TPSA 46.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2cc3c(c(c2)O)nccn3)F`
7JX	5PA7	P22734	258.5 Da LogP 3.36 TPSA 33.1	✓ Ro5	✓ Clean	`c1c2cc(cnc2c(cc1Br)O)Cl`
8JE	5P9N	P22734	497.5 Da LogP 4.80 TPSA 107.6	✓ Ro5	Alert	`Cn1c2ccc(cc2cn1)[C@H](c3cccc(c3)CNC(=O)c4cc(cc(…`
BIA	1H1D	P22734	439.4 Da LogP 3.42 TPSA 107.2	✓ Ro5	Alert	`c1cc(cc(c1)N2CCN(CC2)CCC(=O)c3cc(c(c(c3)O)O)[N+…`
BTB	3HVJ	P22734	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BU3	5LHM	Q50859	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
CL4	1JR4	P22734	473.4 Da LogP -0.67 TPSA 232.0	2 viol.	Alert	`c1c(cc(c(c1C(=O)NC\C=C\[C@@H]2[C@H]([C@H]([C@@H…`
CXS	3HVH	P22734	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
D1D	3HVI	P22734	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](CSS1)O)O`
DNC	1VID	P22734	200.1 Da LogP 0.91 TPSA 126.7	✓ Ro5	Alert	`c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]`
DTD	3R6T	P22734	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](CSS1)O)O`
DTT	5P8W	P22734	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
FER	3CBG	Q55813	194.2 Da LogP 1.50 TPSA 66.8	✓ Ro5	✓ Clean	`COc1cc(ccc1O)\C=C\C(=O)O`
FRE	1SUI	Q40313	959.7 Da LogP -0.20 TPSA 413.3	3 viol.	Alert	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…`
LDP	5LOG	Q50859	153.2 Da LogP 0.60 TPSA 66.5	✓ Ro5	Alert	`c1cc(c(cc1CCN)O)O`
LU1	3R6T	P22734	505.5 Da LogP 2.99 TPSA 142.6	1 viol.	Alert	`Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H](C[C@H](O3)/C=C/C…`
NHE	3HVK	P22734	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
O01	5P8W	P22734	208.3 Da LogP 1.61 TPSA 67.6	✓ Ro5	✓ Clean	`Cc1c(sc(n1)C)c2cc([nH]n2)CN`
OZR	3OZR	P22734	340.3 Da LogP -0.59 TPSA 162.4	✓ Ro5	Alert	`c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H](CO2)O…`
OZS	3OZS	P22734	474.3 Da LogP 0.83 TPSA 180.2	✓ Ro5	Alert	`c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H…`
OZZ	3OZT	P22734	433.4 Da LogP -0.23 TPSA 184.4	✓ Ro5	Alert	`c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H…`
SFG	4P7K	P22734	381.4 Da LogP -2.06 TPSA 208.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
SPF	1SUS	Q40313	971.7 Da LogP -0.15 TPSA 402.3	3 viol.	✓ Clean	`CC1([C@H](C1(C(=O)NCCC(=O)NCCSC(=O)\C=C\c2cc(c(…`
TLA	4P7K	P22734	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
CHEMBL4463709	P22734	9.08	325.3 Da LogP 1.52 TPSA 136.2	✓ Ro5	Alert	`CCOC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O…`
TCW	P22734	9.04	273.2 Da LogP 2.55 TPSA 100.7	✓ Ro5	Alert	`Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]`
CHEMBL1089318	O88587	8.82	413.2 Da LogP 3.28 TPSA 149.5	✓ Ro5	Alert	`Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O…`
CHEMBL4437043	P22734	8.79	253.2 Da LogP 1.58 TPSA 109.9	✓ Ro5	Alert	`CCOC(=O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4447349	P22734	8.73	315.3 Da LogP 2.76 TPSA 109.9	✓ Ro5	Alert	`O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)OCc1ccccc1`
CHEMBL265218	P22734	8.52	414.3 Da LogP 3.16 TPSA 184.3	✓ Ro5	Alert	`O=C1/C(=C/c2cc(O)c(O)c([N+](=O)[O-])c2)CC/C1=C\…`
CHEMBL953	P22734	8.52	305.3 Da LogP 1.78 TPSA 127.7	✓ Ro5	Alert	`CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-]…`
CHEMBL4448310	P22734	8.50	339.3 Da LogP 2.23 TPSA 136.5	✓ Ro5	Alert	`N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCc1…`
CHEMBL160038	P22734	8.43	273.2 Da LogP 2.43 TPSA 100.7	✓ Ro5	Alert	`O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4543735	P22734	8.43	354.3 Da LogP 2.70 TPSA 133.7	✓ Ro5	Alert	`N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCCc…`
CHEMBL4444830	P22734	8.32	340.3 Da LogP 2.66 TPSA 133.7	✓ Ro5	Alert	`N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCc1…`
CHEMBL481644	P22734	8.31	329.3 Da LogP 2.81 TPSA 109.9	✓ Ro5	Alert	`O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1cccc…`
CHEMBL168600	P22734	8.30	375.3 Da LogP 2.93 TPSA 128.4	✓ Ro5	Alert	`COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)c…`
CHEMBL4437795	P22734	8.26	353.3 Da LogP 2.27 TPSA 136.5	✓ Ro5	Alert	`N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCCc…`
CHEMBL137555	P22734	8.24	225.2 Da LogP 1.10 TPSA 120.9	✓ Ro5	Alert	`O=C(O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL169926	P22734	8.22	285.3 Da LogP 2.90 TPSA 100.7	✓ Ro5	Alert	`O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1`
CHEMBL3800482	P22734	7.96	333.3 Da LogP 3.02 TPSA 68.0	✓ Ro5	✓ Clean	`O=c1ccn(-c2cc(-c3cccc(C(F)(F)F)n3)ccn2)cc1O`
CHEMBL167054	P22734	7.92	237.2 Da LogP 2.00 TPSA 100.7	✓ Ro5	Alert	`CC(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL3798212	P22734	7.82	327.4 Da LogP 3.36 TPSA 68.0	✓ Ro5	✓ Clean	`CC(C)(C)c1nc(-c2ccnc(-n3ccc(=O)c(O)c3)c2)cs1`
CHEMBL3799913	P22734	7.82	264.3 Da LogP 2.61 TPSA 55.1	✓ Ro5	✓ Clean	`O=c1ccn(-c2cc(-c3ccccc3)ccn2)cc1O`
43G	P22734	7.80	263.3 Da LogP 3.21 TPSA 42.2	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cccc(c2)N3C=CC(=O)C(=C3)O`
CHEMBL169033	P22734	7.80	197.1 Da LogP 1.21 TPSA 100.7	✓ Ro5	Alert	`CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL168389	P22734	7.75	277.2 Da LogP 1.00 TPSA 127.7	✓ Ro5	Alert	`CN(C)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1`
EAO	P22734	7.75	265.2 Da LogP 1.57 TPSA 117.7	✓ Ro5	Alert	`CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)C`
43H	P22734	7.72	307.1 Da LogP 0.89 TPSA 82.7	✓ Ro5	✓ Clean	`B(C1=CN(C=C(C1=O)O)c2cccc(c2)c3ccccc3)(O)O`
CHEMBL3425739	P22734	7.72	369.4 Da LogP 4.29 TPSA 62.5	✓ Ro5	✓ Clean	`O=c1cc(C(O)c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O`
CHEMBL350927	P22734	7.72	332.4 Da LogP 2.70 TPSA 112.7	✓ Ro5	Alert	`O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)c([N+](=O)…`
CHEMBL1244	P22734	7.62	183.1 Da LogP 0.82 TPSA 100.7	✓ Ro5	Alert	`O=Cc1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL355017	P22734	7.60	189.6 Da LogP 1.66 TPSA 83.6	✓ Ro5	Alert	`O=[N+]([O-])c1cc(Cl)cc(O)c1O`
CHEMBL3798524	P22734	7.57	333.2 Da LogP 3.91 TPSA 55.1	✓ Ro5	✓ Clean	`O=c1ccn(-c2cc(-c3ccc(Cl)c(Cl)c3)ccn2)cc1O`
CHEMBL3799623	P22734	7.55	344.4 Da LogP 2.85 TPSA 72.9	✓ Ro5	✓ Clean	`O=c1ccn(-c2cc(-c3cnn(Cc4ccccc4)c3)ccn2)cc1O`
CHEMBL169891	P22734	7.52	180.1 Da LogP 0.88 TPSA 107.4	✓ Ro5	Alert	`N#Cc1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4645524	P22734	7.32	366.3 Da LogP 2.58 TPSA 140.1	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1c…`
CHEMBL353012	P22734	7.30	278.2 Da LogP 1.48 TPSA 133.7	✓ Ro5	Alert	`CCOC(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4521833	P22734	7.26	250.2 Da LogP 1.00 TPSA 144.7	✓ Ro5	Alert	`N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O`
CHEMBL3425738	P22734	7.24	307.3 Da LogP 3.26 TPSA 62.5	✓ Ro5	✓ Clean	`CC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1`
CHEMBL4646943	P22734	7.12	357.3 Da LogP 2.41 TPSA 136.5	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1c…`
CHEMBL3425737	P22734	7.11	305.4 Da LogP 4.33 TPSA 42.2	✓ Ro5	✓ Clean	`CC(C)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1`
CHEMBL4646711	P22734	7.10	366.3 Da LogP 2.58 TPSA 140.1	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1c…`
CHEMBL167172	P22734	7.05	312.4 Da LogP 2.67 TPSA 93.4	✓ Ro5	Alert	`N#Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(O)c1O`
CHEMBL353188	P22734	7.05	255.2 Da LogP 1.80 TPSA 120.9	✓ Ro5	Alert	`O=C(O)CCCCc1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL3425740	P22734	7.04	335.4 Da LogP 4.04 TPSA 62.5	✓ Ro5	✓ Clean	`CCCC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1`
DHC	P22734	7.03	180.2 Da LogP 1.20 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(cc1\C=C\C(=O)O)O)O`
CHEMBL8649	P22734	6.96	315.3 Da LogP 3.60 TPSA 100.7	✓ Ro5	Alert	`O=C(CCCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-]`
CHEMBL197115	P22734	6.89	273.2 Da LogP 2.43 TPSA 100.7	✓ Ro5	Alert	`O=C(Cc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-]`
CHEMBL8476	P22734	6.89	301.3 Da LogP 3.21 TPSA 100.7	✓ Ro5	Alert	`O=C(CCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-]`
CHEMBL4638572	P22734	6.85	301.3 Da LogP 2.61 TPSA 120.9	✓ Ro5	Alert	`O=C(/C=C/c1cccc(O)c1)c1cc(O)c(O)c([N+](=O)[O-])…`
CHEMBL3770406	P22734	6.82	304.3 Da LogP 2.92 TPSA 124.5	✓ Ro5	Alert	`CCC(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-]…`
CHEMBL169465	P22734	6.80	163.1 Da LogP 0.78 TPSA 81.3	✓ Ro5	Alert	`N#Cc1cc(C=O)cc(O)c1O`
CHEMBL355736	P22734	6.80	166.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	Alert	`O=Cc1cc(O)c(O)c(C=O)c1`
CHEMBL4642660	P22734	6.80	348.3 Da LogP 2.16 TPSA 129.2	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1n…`
CHEMBL355402	P22734	6.75	185.1 Da LogP 0.50 TPSA 103.8	✓ Ro5	Alert	`O=[N+]([O-])c1cc(CO)cc(O)c1O`
CHEMBL4646544	P22734	6.75	331.3 Da LogP 2.30 TPSA 129.4	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1c…`
CHEMBL4648330	P22734	6.75	331.3 Da LogP 2.30 TPSA 129.4	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1c…`
CHEMBL4649455	P22734	6.75	310.3 Da LogP 2.77 TPSA 124.5	✓ Ro5	Alert	`N#Cc1ccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2…`
CHEMBL4472878	P22734	6.74	269.2 Da LogP 0.56 TPSA 158.2	✓ Ro5	Alert	`O=C(O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O`
CHEMBL4648085	P22734	6.72	291.3 Da LogP 2.96 TPSA 100.7	✓ Ro5	Alert	`O=C(/C=C/c1cccs1)c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4646238	P22734	6.68	347.4 Da LogP 2.77 TPSA 116.3	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1c…`
CHEMBL3425741	P22734	6.66	335.4 Da LogP 3.90 TPSA 62.5	✓ Ro5	✓ Clean	`CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1`
CHEMBL4637888	P22734	6.64	291.3 Da LogP 2.96 TPSA 100.7	✓ Ro5	Alert	`O=C(/C=C/c1ccsc1)c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4639456	P22734	6.64	275.2 Da LogP 2.50 TPSA 113.8	✓ Ro5	Alert	`O=C(/C=C/c1ccco1)c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4634068	P22734	6.62	292.3 Da LogP 2.36 TPSA 113.6	✓ Ro5	Alert	`O=C(/C=C/c1nccs1)c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL4645261	P22734	6.62	310.3 Da LogP 2.77 TPSA 124.5	✓ Ro5	Alert	`N#Cc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c…`
CHEMBL4634215	P22734	6.54	289.2 Da LogP 1.64 TPSA 118.5	✓ Ro5	Alert	`Cn1cc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cn1`
CHEMBL4636840	P22734	6.54	275.2 Da LogP 2.50 TPSA 113.8	✓ Ro5	Alert	`O=C(/C=C/c1ccoc1)c1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL168451	P22734	6.40	321.8 Da LogP 3.45 TPSA 69.6	✓ Ro5	Alert	`O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)c(Cl)c1`
CHEMBL170549	P22734	6.21	199.1 Da LogP 0.70 TPSA 120.9	✓ Ro5	Alert	`O=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1`
43J	P22734	6.00	278.3 Da LogP 2.82 TPSA 55.1	✓ Ro5	✓ Clean	`CN1C(=NC=C(C1=O)O)c2cccc(c2)c3ccccc3`
CHEMBL131384	P22734	—	168.2 Da LogP 0.18 TPSA 92.5	✓ Ro5	Alert	`NCCc1cc(O)c(O)cc1N`
CHEMBL166486	O88587	—	231.2 Da LogP 1.44 TPSA 131.2	✓ Ro5	Alert	`N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1`
CHEMBL3273179	P22734	—	291.2 Da LogP 1.88 TPSA 92.5	✓ Ro5	Alert	`Br.CC(N)C(C)(C)c1cc(O)c(O)cc1N`
CHEMBL3273180	P22734	—	303.2 Da LogP 2.03 TPSA 92.5	✓ Ro5	Alert	`Br.NCC1(c2cc(O)c(O)cc2N)CCCC1`
CHEMBL3273181	P22734	—	358.1 Da LogP 1.94 TPSA 69.7	✓ Ro5	Alert	`Br.Br.CN(C)CCc1cc(O)c(O)cc1N`
CHEMBL3273182	P22734	—	372.1 Da LogP -1.49 TPSA 66.5	✓ Ro5	Alert	`Br.C[N+](C)(C)CCc1cc(O)c(O)cc1N.[Br-]`

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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC34602275	1.000	413.2 Da LogP 3.28 TPSA 149.5	✓ Ro5	Alert	`Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O…`
ZINC35342789	1.000	273.2 Da LogP 2.55 TPSA 100.7	✓ Ro5	Alert	`Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1`
ZINC43798966	1.000	255.3 Da LogP 3.82 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc(C)c(-c3ccn[nH]3)s2)cc1`
ZINC8750	1.000	273.2 Da LogP 2.43 TPSA 100.7	✓ Ro5	Alert	`O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1`
ZINC38364153	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC504786956	0.793	427.2 Da LogP 3.58 TPSA 138.5	✓ Ro5	✓ Clean	`COc1cc(-c2nc(-c3c(C)c(Cl)c(C)[n+]([O-])c3Cl)no2…`
ZINC1710230	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC1772574339	0.778	248.2 Da LogP 0.16 TPSA 84.5	✓ Ro5	✓ Clean	`Cn1cc(-c2cc(O)c(=O)n(C)c2)cc(O)c1=O`
ZINC13511212	0.769	342.3 Da LogP 3.38 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O`
ZINC116202	0.758	208.2 Da LogP 1.80 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1OC`
ZINC1857775664	0.758	208.2 Da LogP 1.80 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(C=CC(=O)O)cc1OC`
ZINC6007189	0.758	208.2 Da LogP 1.80 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)O)cc1OC`
ZINC230546545	0.757	303.2 Da LogP 1.94 TPSA 138.0	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c…`
ZINC16677432	0.756	339.3 Da LogP 1.82 TPSA 125.2	✓ Ro5	✓ Clean	`CCOC(=O)C(=Cc1cc(OC)c(O)c([N+](=O)[O-])c1)C(=O)…`
ZINC43798969	0.744	309.3 Da LogP 4.53 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccn[nH]1`
ZINC12358996	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C\c1ccc(O)c(OC)c1`
ZINC1621053	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(O)c(OC)c1`
ZINC17255287	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC1857743026	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1903846672	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)C=Cc1ccc(O)c(OC)c1`
ZINC2040753044	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)C=Cc1ccc(OC)c(O)c1`
ZINC31261437	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC31430036	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C\c1ccc(OC)c(O)c1`
ZINC6018515	0.743	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(OC)c(O)c1`
ZINC899824	0.743	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC102999095	0.737	232.7 Da LogP 2.69 TPSA 46.0	✓ Ro5	✓ Clean	`Cc1nc2ccc(Cl)cn2c1-c1ccn[nH]1`
ZINC100067274	0.730	368.4 Da LogP 3.85 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc…`
ZINC104896565	0.730	368.4 Da LogP 3.85 TPSA 96.2	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc…`
ZINC13222632	0.724	303.0 Da LogP 3.47 TPSA 33.1	✓ Ro5	✓ Clean	`Oc1cc(Br)cc2cc(Br)cnc12`
ZINC3921797	0.711	254.3 Da LogP 3.30 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)c2ccccc2)cc1O`
ZINC3921800	0.711	254.3 Da LogP 3.30 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)c2ccccc2)ccc1O`
ZINC185070	0.710	272.3 Da LogP 3.29 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC77303491	0.707	287.3 Da LogP 2.85 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O`
ZINC2040417310	0.703	208.2 Da LogP 1.89 TPSA 66.8	✓ Ro5	✓ Clean	`CCOc1cc(C=CC(=O)O)ccc1O`
ZINC2168918	0.703	208.2 Da LogP 1.89 TPSA 66.8	✓ Ro5	✓ Clean	`CCOc1cc(/C=C/C(=O)O)ccc1O`
ZINC33956762	0.703	234.3 Da LogP 3.03 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)C(C)(C)C)ccc1O`
ZINC114053603	0.702	397.2 Da LogP 4.04 TPSA 135.4	✓ Ro5	Alert	`Cc1nc(Cl)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3…`
ZINC230546486	0.700	289.2 Da LogP 1.73 TPSA 120.9	✓ Ro5	Alert	`O=C(c1ccc(CO)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1`
ZINC8647742	0.697	303.9 Da LogP 2.45 TPSA 45.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c(Br)cc(Br)cc12`
ZINC120440	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1Br`
ZINC1911787246	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(C=CC(=O)O)cc1Br`
ZINC2053515671	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(C=CC(=O)O)cc1Cl`
ZINC479915	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C/C(=O)O)cc1Cl`
ZINC5908418	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)O)cc1Cl`
ZINC6007078	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C\C(=O)O)cc1Br`
ZINC84193145	0.694	212.6 Da LogP 2.45 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)O)ccc1Cl`
ZINC88326938	0.694	257.1 Da LogP 2.56 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)O)ccc1Br`
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`

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.