Protein profile

VK055_0674

coenzyme PQQ biosynthesis protein PqqF

Genome: KpATCC43816

Gene: pqqF AIK79298.1 Structure source: AlphaFold + ColabFold UniProt A0A4S4WK18

Export view

Amino acids 761

Annotations 5

Features 13

PDB binders 34

Druggability 0.303

Overview

Basic information about this protein and its source genome.

Accession: VK055_0674
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: pqqF AIK79298.1
Status: annotated
Amino acids: 761
Structure source: AlphaFold + ColabFold

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds. GO:0018189 The chemical reactions and pathways resulting in the formation of the cofactor pyrroloquinoline quinone (PQQ); it is synthesized from a small peptide containing tyrosine and glutamic acid; these amino acids in the peptide are multiply cross-linked and the rest of the peptide is removed. GO:0046872 Binding to a metal ion. GO:0008270 Binding to a zinc ion (Zn). GO:0004222 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.928
Human E-value: 1.11e-20
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 91.93

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 0.303

Structure A0A4S4WK18

Pocket Pocket 19

P2Rank 0.504

Structure A0A4S4WK18

Pocket Pocket 1

ColabFold model

FPocket 0.328 · Pocket 9

P2Rank 0.762 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 7 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0018189 The chemical reactions and pathways resulting in the formation of the cofactor pyrroloquinoline quinone (PQQ); it is synthesized from a small peptide containing tyrosine and glutamic acid; these amino acids in the peptide are multiply cross-linked and the rest of the peptide is removed.
GO:0046872 Binding to a metal ion.
GO:0008270 Binding to a zinc ion (Zn).
GO:0004222 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
17	153	Pfam	PF00675	Insulinase (Peptidase family M16)
17	153	InterPro	IPR011765	Peptidase M16, N-terminal
36	59	ProSitePatterns	PS00143	Insulinase family, zinc-binding region signature.
36	59	InterPro	IPR001431	Peptidase M16, zinc-binding site
591	756	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
591	756	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
601	759	Gene3D	G3DSA:3.30.830.10	-
5	211	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
5	211	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
6	682	NCBIfam	TIGR02110	pyrroloquinoline quinone biosynthesis protein PqqF
6	682	InterPro	IPR011844	Coenzyme PQQ biosynthesis protein PqqF
2	225	Gene3D	G3DSA:3.30.830.10	-
619	708	PANTHER	PTHR43690	NARDILYSIN

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...

Legend High Medium Low

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_A0A4S4WK18	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0674	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
2				0.085
58				0.039
53				0.005
55				0.0

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	10.92	0.504
2	10.85	0.5
3	5.24	0.201
4	4.84	0.178
5	3.43	0.098

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
8				0.263
16				0.008
10				0.002
38				0.0

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	18.87	0.762
2	12.78	0.58
3	8.4	0.382
4	4.4	0.152
5	3.54	0.104

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.

99 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
1EF	4IFH	P14735	443.5 Da LogP 3.35 TPSA 109.1	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c…`
2PJ	4PES	P14735	398.5 Da LogP 5.36 TPSA 51.2	1 viol.	✓ Clean	`CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc…`
2QW	4PF7	P14735	424.4 Da LogP 2.89 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[…`
2QX	4PFC	P14735	735.9 Da LogP 7.85 TPSA 126.6	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCC…`
33K	4QIA	P14735	360.4 Da LogP 0.11 TPSA 135.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C…`
3M9	4RE9	P14735	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3c(cnn3)CNC(=O…`
6PE	5KLV	P31800	410.4 Da LogP 2.06 TPSA 137.2	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCN)OC(=O)CC…`
8PE	5KLV	P31800	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC…`
9XE	5OKD	P31800	426.4 Da LogP 5.47 TPSA 64.2	1 viol.	✓ Clean	`CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(…`
AZO	6NHG	P31800	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC`
CDL	1SQP	P31800	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
FES	1SQP	P31800	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FNM	5KLV	P31800	311.4 Da LogP 3.49 TPSA 44.7	✓ Ro5	✓ Clean	`C[C@@]1(C(=O)N(C(=N1)SC)Nc2ccccc2)c3ccccc3`
FX2	6HAW	P31800	429.4 Da LogP 4.79 TPSA 65.7	✓ Ro5	✓ Clean	`CC1C(=O)c2ccc(cc2N=C1c3cnn(c3)Cc4ccc(cc4)OC(F)(…`
J18	6BYZ	P14735	558.7 Da LogP 5.60 TPSA 60.9	2 viol.	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
J22	6EDS	P14735	494.7 Da LogP 3.32 TPSA 78.7	✓ Ro5	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
JAG	6XVF	P31800	415.4 Da LogP 6.33 TPSA 47.9	1 viol.	✓ Clean	`CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(…`
JGW	6ZFS	P31800	409.4 Da LogP 6.25 TPSA 38.7	1 viol.	✓ Clean	`CC1=Nc2ccccc2C(=O)C1c3ccc(cc3)Cc4ccc(cc4)OC(F)(…`
JHB	6ZFT	P31800	443.9 Da LogP 6.65 TPSA 42.1	1 viol.	✓ Clean	`CC1=C(Nc2cc(ccc2C1=O)Cl)c3ccc(cc3)Cc4ccc(cc4)OC…`
JHE	6ZFU	P31800	425.4 Da LogP 5.70 TPSA 51.5	1 viol.	✓ Clean	`CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(…`
LMT	5OKD	P31800	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…`
MC3	6NHG	P31800	677.9 Da LogP 9.05 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[…`
MGH	4GSF	P14735	416.4 Da LogP 0.16 TPSA 141.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O…`
MGJ	4GS8	P14735	401.5 Da LogP 0.20 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc…`
MGK	4DWK	P14735	402.5 Da LogP 0.63 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc…`
MGW	4GSC	P14735	388.4 Da LogP 0.24 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc…`
MJM	5NMI	P31800	331.4 Da LogP 5.42 TPSA 38.7	1 viol.	✓ Clean	`CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)Oc4ccccc4`
MYX	1SQP	P31800	487.7 Da LogP 5.82 TPSA 87.3	1 viol.	✓ Clean	`C[C@@H](/C=C/C=C/C(C)C)c1nc(cs1)c2nc(cs2)/C=C/[…`
PEE	1SQP	P31800	744.0 Da LogP 11.61 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN…`
PEF	5KLV	P31800	692.0 Da LogP 10.50 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)…`
PLX	1SQP	P31800	767.1 Da LogP 11.61 TPSA 114.7	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCC…`
PX4	5OKD	P31800	679.0 Da LogP 9.68 TPSA 108.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](…`
PX6	6HAW	P31800	647.9 Da LogP 9.88 TPSA 122.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])…`
QIX	3E4A	P14735	542.6 Da LogP -1.64 TPSA 241.6	2 viol.	✓ Clean	`[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(…`

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
CHEMBL2324220	P14735	8.77	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2cc…`
2Q6	P14735	8.40	734.0 Da LogP 7.55 TPSA 135.9	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCC…`
CHEMBL2324201	P14735	7.59	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL2324204	P14735	7.30	701.8 Da LogP 0.52 TPSA 277.6	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12…`
2H7	P14735	7.25	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)CNC(=O…`
CHEMBL4527561	P14735	7.25	449.5 Da LogP 2.38 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(C[C@@H](Cc1ccc2ccccc2c1)N1C=C(CNC(=O)c2ccc(…`
CHEMBL2324209	P14735	7.13	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccc…`
CHEMBL2324219	P14735	7.11	742.8 Da LogP 1.79 TPSA 268.7	2 viol.	✓ Clean	`CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2c…`
CHEMBL2324205	P14735	7.07	678.7 Da LogP -0.25 TPSA 282.1	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=…`
CHEMBL2324203	P14735	7.06	469.5 Da LogP 1.37 TPSA 166.6	1 viol.	✓ Clean	`C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)N…`
CHEMBL2324202	P14735	6.99	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL4216209	Q9JHR7	6.52	1598.9 Da LogP -3.40 TPSA 619.9	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)…`
CHEMBL2324213	P14735	6.30	630.7 Da LogP 0.31 TPSA 248.5	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL3235415	P14735	6.22	373.4 Da LogP -0.23 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1cc…`
I41	P14735	—	374.4 Da LogP 0.20 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)…`

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
ZINC100053689	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC102190506	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC13544781	1.000	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C…`
ZINC13544783	1.000	482.6 Da LogP 4.22 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13827839	1.000	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1`
ZINC13827994	1.000	311.4 Da LogP 3.49 TPSA 44.7	✓ Ro5	✓ Clean	`CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1`
ZINC1501015302	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC2038073251	1.000	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2382315551	1.000	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`O=C(C[C@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)…`
ZINC238809244	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC5700743	1.000	403.4 Da LogP 4.09 TPSA 103.6	✓ Ro5	✓ Clean	`CO/C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC13543439	0.977	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)…`
ZINC13543441	0.977	454.5 Da LogP 3.44 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC27416437	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC33822387	0.911	426.5 Da LogP 2.66 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O…`
ZINC33822389	0.911	426.5 Da LogP 2.66 TPSA 108.4	✓ Ro5	✓ Clean	`CCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)…`
ZINC12834352	0.826	398.4 Da LogP 1.88 TPSA 108.4	✓ Ro5	✓ Clean	`CCCC(=O)OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC…`
ZINC12834353	0.826	398.4 Da LogP 1.88 TPSA 108.4	✓ Ro5	✓ Clean	`CCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(…`
ZINC71973748	0.821	437.8 Da LogP 4.75 TPSA 103.6	✓ Ro5	✓ Clean	`CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccc(Cl)cc2C#N)…`
ZINC100623036	0.811	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100623039	0.811	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85605815	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC95713698	0.811	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](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.