Protein profile

KP13_02224

Protein fimH

Genome: KpKP13

Gene: fimH AHE42794.1 Structure source: Experimental + ColabFold UniProt B0LF88

Export view

Amino acids 301

Annotations 3

Features 23

PDB binders 25

Druggability 0.008

Overview

Basic information about this protein and its source genome.

Accession: KP13_02224
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: fimH AHE42794.1
Status: annotated
Amino acids: 301
Structure source: Experimental + ColabFold

GO:0007155 The attachment of a cell, either to another cell or to an underlying substrate such as the extracellular matrix, via cell adhesion molecules. GO:0009289 A proteinaceous hair-like appendage on the surface of bacteria ranging from 2-8 nm in diameter. GO:0043709 The attachment of a cell to a solid substrate, via cell adhesion molecules, during the formation of a biofilm composed of microorganisms of the same species.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 48.485
DEG E-value: 6.559999999999999e-89
Localization: Unknown
ColabFold pLDDT: 88.95

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 0.008

Structure 9AT9

Pocket Pocket 3

P2Rank 0.367

Structure 9AT9

Pocket Pocket 1

ColabFold model

FPocket 0.061 · Pocket 5

P2Rank 0.286 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 28 / 4744 genomes with a hit

Normalized 0.006

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0007155 The attachment of a cell, either to another cell or to an underlying substrate such as the extracellular matrix, via cell adhesion molecules.
GO:0009289 A proteinaceous hair-like appendage on the surface of bacteria ranging from 2-8 nm in diameter.
GO:0043709 The attachment of a cell to a solid substrate, via cell adhesion molecules, during the formation of a biofilm composed of microorganisms of the same species.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
17	24	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
23	180	SUPERFAMILY	SSF49401	Bacterial adhesins
23	180	InterPro	IPR008966	Adhesion domain superfamily
5	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
23	180	CDD	cd10466	FimH_man-bind
23	180	InterPro	IPR015243	FimH, mannose-binding domain
25	169	Pfam	PF09160	FimH, mannose binding
25	169	InterPro	IPR015243	FimH, mannose-binding domain
176	301	Pfam	PF00419	Fimbrial protein
176	301	InterPro	IPR000259	Fimbrial-type adhesion domain
182	301	SUPERFAMILY	SSF49401	Bacterial adhesins
182	301	InterPro	IPR008966	Adhesion domain superfamily
1	301	PANTHER	PTHR33420	FIMBRIAL SUBUNIT ELFA-RELATED
23	181	Gene3D	G3DSA:2.60.40.1090	-
23	181	InterPro	IPR036937	Fimbrial-type adhesion domain superfamily
1	24	Phobius	SIGNAL_PEPTIDE	Signal peptide region
182	301	Gene3D	G3DSA:2.60.40.1090	-
182	301	InterPro	IPR036937	Fimbrial-type adhesion domain superfamily
1	22	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	25	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
25	301	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	22	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.

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

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 9AT9	X-ray	1.34 Å	B	53.2% 24-183	PDBe RCSB PDBj File	Viewing
ColabFold KP13_02224	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
3				0.008
1				0.001
2				0.001

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				7.07	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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				2.68	0.08

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.

175 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
3X8	4X50	P08191	332.4 Da LogP 0.53 TPSA 99.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H](…`
3XJ	4X5P	P08191	453.8 Da LogP 0.47 TPSA 165.8	1 viol.	✓ Clean	`c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H…`
3XN	4X5Q	P08191	416.4 Da LogP 0.72 TPSA 147.5	✓ Ro5	✓ Clean	`c1cc(ccc1n2ccc3c2ccc(c3)[N+](=O)[O-])O[C@@H]4[C…`
3XO	4X5R	P08191	483.9 Da LogP -1.39 TPSA 152.0	1 viol.	✓ Clean	`CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)O[C@@H…`
51C	5CGB	P08191	292.4 Da LogP -0.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1CO[C@@H]([C@H]([C@@H]([C@@H]1O)O)…`
5U7	5F2F	P08191	460.5 Da LogP -0.44 TPSA 157.6	1 viol.	✓ Clean	`Cc1cc(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C…`
5US	5F3F	P08191	403.4 Da LogP 0.20 TPSA 128.5	✓ Ro5	✓ Clean	`Cc1cc(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C…`
8L8	5AAL	Q1R2J4	356.4 Da LogP 1.60 TPSA 90.2	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)/C=C\C[C@@H]3[C@H]([C@H]([C…`
AH2	5MUC	P08191	164.2 Da LogP -2.54 TPSA 90.2	✓ Ro5	✓ Clean	`C1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O`
CWK	4CST	P08191	391.8 Da LogP 1.06 TPSA 123.2	✓ Ro5	✓ Clean	`c1cc(ccc1C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O…`
CWX	4CSS	P08191	425.5 Da LogP -0.56 TPSA 145.6	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C…`
EDT	5FX3	P08191	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O`
EJK	6G2R	P08191	463.8 Da LogP 1.61 TPSA 123.2	✓ Ro5	✓ Clean	`c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)OC3C(C(C(C…`
EJN	6G2S	P08191	422.3 Da LogP 1.23 TPSA 99.4	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)O[C@@H]3[C@H]([C…`
FYZ	4AV5	P08191	370.4 Da LogP 0.52 TPSA 99.4	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O`
J73	4AVJ	P08191	381.4 Da LogP -1.81 TPSA 150.3	✓ Ro5	✓ Clean	`c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[C@H]([C@H]([C@@…`
JC4	6MAP	P77588	421.4 Da LogP 0.14 TPSA 179.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)O[C@H…`
JC7	6MAW	P77588	534.5 Da LogP 1.07 TPSA 154.4	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(…`
JCD	6MAQ	P77588	462.4 Da LogP 0.28 TPSA 188.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2ccccc…`
MMA	5JCR	P08191	194.2 Da LogP -2.57 TPSA 99.4	✓ Ro5	✓ Clean	`CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O`
VNY	5AAP	Q1R2J4	356.4 Da LogP 1.60 TPSA 90.2	✓ Ro5	✓ Clean	`C/C(=C\[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)…`
XKA	5MTS	P08191	465.5 Da LogP -0.19 TPSA 170.8	1 viol.	✓ Clean	`Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H]4[C@H]…`
XNS	4AVI	P08191	350.4 Da LogP -0.29 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H]…`
Z47	5ABZ	P08191	332.4 Da LogP 1.00 TPSA 90.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C…`
ZH1	3MCY	Q9S497	390.4 Da LogP 0.32 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1cccc(c1)c2ccc(cc2)O[C@@H]3[C@H]([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
CHEMBL3092402	P08191	9.19	310.3 Da LogP -1.79 TPSA 119.6	✓ Ro5	✓ Clean	`OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C…`
CHEMBL1802187	P08191	8.32	424.8 Da LogP 0.97 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1170455	P08191	8.30	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]…`
CHEMBL1802185	P08191	8.17	432.8 Da LogP -3.45 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL4860442	P08191	8.12	479.5 Da LogP 0.81 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@…`
CHEMBL1171278	P08191	7.98	390.4 Da LogP 0.32 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1802194	P08191	7.93	424.8 Da LogP 0.97 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H…`
CHEMBL1802191	P08191	7.82	459.3 Da LogP 1.63 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@H]…`
CHEMBL1802190	P08191	7.80	459.3 Da LogP 1.63 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cc(Cl)c(O[C@H]3O[C@H](CO)[C@@H]…`
CHEMBL1802186	P08191	7.77	398.3 Da LogP -4.10 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1171678	P08191	7.70	390.4 Da LogP 0.32 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)…`
CHEMBL1172750	P08191	7.70	338.3 Da LogP -0.72 TPSA 129.6	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL1802188	P08191	7.66	424.8 Da LogP 0.97 TPSA 125.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL4436183	P08191	7.66	463.8 Da LogP 1.61 TPSA 123.2	✓ Ro5	✓ Clean	`N#Cc1c(F)c(F)c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1802192	P08191	7.62	467.2 Da LogP -2.79 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@…`
CHEMBL1802189	P08191	7.56	432.8 Da LogP -3.45 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1802195	P08191	7.54	432.8 Da LogP -3.45 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@…`
CHEMBL3899291	P08191	7.52	427.5 Da LogP 0.38 TPSA 143.2	1 viol.	✓ Clean	`Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)ccc1[C@@H](O)[C@H]…`
CHEMBL4871009	P08191	7.49	465.5 Da LogP 0.42 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL4866323	P08191	7.43	437.4 Da LogP -0.06 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](…`
CHEMBL4855544	P08191	7.42	451.5 Da LogP 0.33 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H]…`
CHEMBL1802193	P08191	7.41	398.3 Da LogP -4.10 TPSA 139.5	✓ Ro5	✓ Clean	`O=C([O-])c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](…`
CHEMBL3945119	P08191	7.40	429.5 Da LogP -0.18 TPSA 139.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1[C@@H](O)[C@H]1…`
CHEMBL4850273	P08191	7.37	493.6 Da LogP 1.20 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@…`
CHEMBL4871616	P08191	7.35	465.5 Da LogP 0.72 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL4866868	P08191	7.31	423.4 Da LogP -0.45 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL4865920	P08191	7.25	437.4 Da LogP -0.06 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H]…`
CHEMBL3121711	P08191	7.24	506.6 Da LogP 2.64 TPSA 117.8	1 viol.	✓ Clean	`OC[C@H]1O[C@H](OC(COc2cccc3ccccc23)COc2cccc3ccc…`
CHEMBL4862296	P08191	7.20	409.4 Da LogP -0.84 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)…`
CHEMBL4874782	P08191	7.19	451.5 Da LogP 0.03 TPSA 156.4	1 viol.	✓ Clean	`CCOC(=O)CCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL4846063	P08191	7.18	395.4 Da LogP -1.53 TPSA 156.4	1 viol.	✓ Clean	`COC(=O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1917312	P08191	7.16	338.3 Da LogP -2.02 TPSA 143.0	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(-c3ccncc3)nn2)[C@@H](O)[C…`
CHEMBL4876354	P08191	7.11	423.4 Da LogP -0.45 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](…`
CHEMBL3894223	P08191	7.10	417.5 Da LogP -0.10 TPSA 139.5	1 viol.	✓ Clean	`CNC(=O)c1cccc(-c2ccc([C@@H](O)[C@H]3O[C@H](CO)[…`
CHEMBL3417101	P08191	7.08	391.8 Da LogP 1.06 TPSA 123.2	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL5556130	P08191	7.07	409.8 Da LogP 0.28 TPSA 142.5	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C…`
CHEMBL4530691	P08191	7.05	417.4 Da LogP 0.37 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C(=O)O)c2)O…`
CHEMBL3121716	P08191	6.98	496.4 Da LogP 0.15 TPSA 204.1	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(OCC(CO[C@H]2O[C@H](CO)[C@@H](…`
CHEMBL1917473	P08191	6.95	396.4 Da LogP -1.47 TPSA 173.2	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(-n2cc(CCO[C@H]3O[C@H](CO)[C@@…`
CHEMBL3936194	P08191	6.89	413.4 Da LogP 0.68 TPSA 132.2	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)ccc1O[C@H]1O[C@H](…`
CHEMBL1917308	P08191	6.87	395.5 Da LogP -0.48 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(C34CC5CC(CC(C5)C3)C4)nn2)…`
CHEMBL3923903	P08191	6.85	397.4 Da LogP 1.39 TPSA 112.3	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc3cnccc23)ccc1O[C@H]1O[C@H](CO)[C@@…`
CHEMBL3121714	P08191	6.84	406.4 Da LogP 0.33 TPSA 117.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCC(COc2ccccc2)Oc2ccccc2)[C@@H](…`
CHEMBL4874752	P08191	6.84	423.4 Da LogP -0.75 TPSA 156.4	1 viol.	✓ Clean	`COC(=O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](…`
CHEMBL1172858	P08191	6.82	256.3 Da LogP -1.13 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@…`
CHEMBL1917474	P08191	6.82	352.3 Da LogP -1.98 TPSA 143.0	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCc2cn(-c3ccncc3)nn2)[C@@H](O)[…`
CHEMBL3596411	P08191	6.80	580.6 Da LogP 2.34 TPSA 164.4	1 viol.	✓ Clean	`COc1ccc2ccc(OCC(COc3ccc4ccc(C(=O)O)cc4c3)O[C@H]…`
CHEMBL1917471	P08191	6.79	367.4 Da LogP -1.41 TPSA 139.3	✓ Ro5	✓ Clean	`COc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL1917305	P08191	6.77	404.3 Da LogP -6.65 TPSA 183.1	1 viol.	✓ Clean	`O=C([O-])c1cncc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](…`
CHEMBL4849750	P08191	6.77	381.3 Da LogP -1.62 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C…`
CHEMBL4846188	P08191	6.76	395.4 Da LogP -1.53 TPSA 156.4	1 viol.	✓ Clean	`COC(=O)COc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)…`
CHEMBL4859663	P08191	6.75	409.4 Da LogP -0.84 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL1917475	P08191	6.71	369.3 Da LogP -1.23 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCc2cn(-c3ccc(F)cc3)nn2)[C@@H](…`
CHEMBL1917484	P08191	6.71	389.3 Da LogP -0.19 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C…`
CHEMBL1169700	P08191	6.68	357.4 Da LogP 0.40 TPSA 123.2	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL1802183	P08191	6.68	284.3 Da LogP -0.95 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCc2ccccc2)[C@@H](O)[C@@H](O)[C…`
CHEMBL1917303	P08191	6.68	403.3 Da LogP -6.05 TPSA 170.2	1 viol.	✓ Clean	`O=C([O-])c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O…`
CHEMBL3596410	P08191	6.68	452.5 Da LogP 0.04 TPSA 147.3	✓ Ro5	✓ Clean	`COc1ccc(OC(COc2ccc(O)cc2)CO[C@H]2O[C@H](CO)[C@@…`
CHEMBL3596412	P08191	6.67	594.6 Da LogP 2.43 TPSA 153.4	2 viol.	✓ Clean	`COC(=O)c1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H…`
CHEMBL1917472	P08191	6.64	395.4 Da LogP -1.31 TPSA 139.3	✓ Ro5	✓ Clean	`COc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H…`
CHEMBL4561506	P08191	6.64	466.5 Da LogP 0.05 TPSA 154.4	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NS(C)(=O)=O…`
CHEMBL3596414	P08191	6.63	514.5 Da LogP 1.11 TPSA 155.1	1 viol.	✓ Clean	`O=C(O)Cc1ccc(OCC(COc2cccc3ccccc23)O[C@H]2O[C@H]…`
CHEMBL3417103	P08191	6.62	375.4 Da LogP -0.37 TPSA 142.5	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C…`
CHEMBL1917477	P08191	6.61	321.3 Da LogP -0.77 TPSA 120.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[…`
CHEMBL1802184	P08191	6.60	298.3 Da LogP -0.56 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCCCc2ccccc2)[C@@H](O)[C@@H](O)[…`
CHEMBL1917476	P08191	6.60	307.3 Da LogP -1.08 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@…`
CHEMBL3908258	P08191	6.60	415.4 Da LogP 0.13 TPSA 128.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1O[C@H]1O[C@H](C…`
CHEMBL1917304	P08191	6.53	403.3 Da LogP -6.05 TPSA 170.2	1 viol.	✓ Clean	`O=C([O-])c1cccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](…`
CHEMBL4439694	P08191	6.51	430.5 Da LogP 0.63 TPSA 137.4	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](…`
CHEMBL1917486	P08191	6.49	351.4 Da LogP -1.30 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(COc3ccccc3)nn2)[C@@H](O)[C…`
CHEMBL1917485	P08191	6.48	322.3 Da LogP -1.82 TPSA 133.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@…`
CHEMBL3892524	P08191	6.47	412.4 Da LogP 0.97 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3ccnc(N)c3c2)ccc1O[C@H]1O[C@H](CO)[…`
CHEMBL1917470	P08191	6.46	355.3 Da LogP -1.28 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(-c3cccc(F)c3)nn2)[C@@H](O…`
CHEMBL3596413	P08191	6.46	500.5 Da LogP 1.18 TPSA 155.1	1 viol.	✓ Clean	`O=C(O)c1ccc(OCC(COc2cccc3ccccc23)O[C@H]2O[C@H](…`
CHEMBL4858700	P08191	6.45	381.3 Da LogP -1.62 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[…`
CHEMBL1170453	P08191	6.44	270.3 Da LogP -1.00 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@…`
CHEMBL4434673	P08191	6.43	484.4 Da LogP 1.18 TPSA 137.4	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NC(=O)C(F)(…`
CHEMBL1917311	P08191	6.40	382.3 Da LogP -1.51 TPSA 173.2	1 viol.	✓ Clean	`O=[N+]([O-])c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H…`
CHEMBL1917307	P08191	6.38	352.3 Da LogP -1.83 TPSA 156.1	✓ Ro5	Alert	`Nc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
CHEMBL3121708	P08191	6.35	406.4 Da LogP 0.33 TPSA 117.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OC(COc2ccccc2)COc2ccccc2)[C@@H](…`
CHEMBL1917310	P08191	6.34	381.4 Da LogP -1.35 TPSA 139.3	✓ Ro5	✓ Clean	`COc1cccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H]…`
CHEMBL4085991	P08191	6.34	366.8 Da LogP 1.19 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2Cl)[C@@H](O)…`
CHEMBL3121701	P08191	6.33	460.5 Da LogP -0.97 TPSA 157.6	1 viol.	✓ Clean	`O=C(NCC(CNC(=O)c1ccccc1)O[C@H]1O[C@H](CO)[C@@H]…`
CHEMBL1917302	P08191	6.31	337.3 Da LogP -1.17 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cc(COc3ccccc3)nn2)[C@@H](O)[C@…`
CHEMBL1917309	P08191	6.29	381.4 Da LogP -1.35 TPSA 139.3	✓ Ro5	✓ Clean	`COc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](…`
CHEMBL4527281	P08191	6.29	419.4 Da LogP 0.39 TPSA 137.7	✓ Ro5	✓ Clean	`COc1ccc(O)cc1-c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O…`
CHEMBL3121703	P08191	6.27	520.5 Da LogP -0.95 TPSA 176.0	2 viol.	✓ Clean	`COc1ccc(C(=O)NCC(CNC(=O)c2ccc(OC)cc2)O[C@H]2O[C…`
CHEMBL4876104	P08191	6.27	451.5 Da LogP 0.33 TPSA 167.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H…`
CHEMBL1917481	P08191	6.25	321.3 Da LogP -1.21 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@…`
CHEMBL1917482	P08191	6.25	335.4 Da LogP -0.90 TPSA 120.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2cn(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)…`
CHEMBL3121712	P08191	6.23	566.6 Da LogP 2.65 TPSA 136.3	1 viol.	✓ Clean	`COc1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H]3O[C…`
CHEMBL3121705	P08191	6.22	438.4 Da LogP -2.31 TPSA 189.2	1 viol.	✓ Clean	`O=C(NCC(CNC(=O)c1ccc[nH]1)O[C@H]1O[C@H](CO)[C@@…`
CHEMBL4469032	P08191	6.20	446.5 Da LogP 0.85 TPSA 146.6	✓ Ro5	✓ Clean	`COC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H]…`
CHEMBL4555886	P08191	6.20	403.4 Da LogP 0.17 TPSA 128.5	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(CO)c2)O[C@H…`
CHEMBL1917483	P08191	6.19	355.8 Da LogP -0.56 TPSA 120.9	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Cn2cc(-c3cccc(Cl)c3)nn2)[C@@H](O…`
CHEMBL1917306	P08191	6.18	351.4 Da LogP -1.36 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](OCc2cn(Cc3ccccc3)nn2)[C@@H](O)[C…`
CHEMBL4440300	P08191	6.16	451.5 Da LogP 0.08 TPSA 142.4	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(S(C)(=O)=O)…`
CHEMBL4515623	P08191	6.16	389.4 Da LogP 0.38 TPSA 128.5	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(O)c2)O[C@H]…`
CHEMBL3121713	P08191	6.13	408.4 Da LogP 0.44 TPSA 117.8	✓ Ro5	✓ Clean	`CCOCC(COc1ccc2ccccc2c1)O[C@H]1O[C@H](CO)[C@@H](…`
CHEMBL3121704	P08191	6.12	560.6 Da LogP 1.34 TPSA 157.6	2 viol.	✓ Clean	`O=C(NCC(CNC(=O)c1ccc2ccccc2c1)O[C@H]1O[C@H](CO)…`

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
ZINC19364242	1.000	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC6116014	1.000	256.3 Da LogP -1.13 TPSA 99.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H…`
ZINC19419017	0.933	393.3 Da LogP -2.68 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC22593216	0.933	494.5 Da LogP -3.30 TPSA 236.8	1 viol.	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC…`
ZINC100053689	0.811	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	0.811	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…`
ZINC1501015302	0.811	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…`
ZINC2039285652	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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]…`
ZINC238809244	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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…`
ZINC58649715	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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	0.811	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)…`
ZINC1769289	0.765	306.3 Da LogP -1.68 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC4683946	0.765	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC19364891	0.737	204.2 Da LogP -0.98 TPSA 81.1	✓ Ro5	✓ Clean	`CN(C)CCN(CC(=O)O)CC(=O)O`
ZINC19364892	0.737	232.3 Da LogP -0.20 TPSA 81.1	✓ Ro5	✓ Clean	`CCN(CC)CCN(CC(=O)O)CC(=O)O`
ZINC19366122	0.737	278.3 Da LogP -2.16 TPSA 138.6	✓ Ro5	✓ Clean	`O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O`
ZINC33806192	0.737	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC5908834	0.737	379.3 Da LogP -2.09 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O`
ZINC2527900	0.722	205.2 Da LogP -1.07 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CC(=O)O)CC(=O)O`
ZINC4261886	0.722	348.4 Da LogP -0.51 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC203727805	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC203727815	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC220746261	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC220746329	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O`
ZINC5732060	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@@H]1[C@H](CO)O[C@H](OC)[C@H](O)[C@@H]1O`
ZINC5732061	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H](CO)[C@H](OC)[C@@H](O)[C@H]1O`
ZINC5732062	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC)O[C@@H]1CO`
ZINC5732063	0.714	208.2 Da LogP -1.91 TPSA 88.4	✓ Ro5	✓ Clean	`CO[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@H]1O`
ZINC149813449	0.700	278.2 Da LogP -1.48 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)C(=O)O)CC(=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.