Protein profile

KP13_02447

Isopenicillin N synthase domain-containing protein

Genome: KpKP13

Gene: AHE43117.1 Structure source: AlphaFold + ColabFold UniProt A0A0C7KE07

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Amino acids 355

Annotations 3

Features 14

PDB binders 32

Druggability 0.967

Overview

Basic information about this protein and its source genome.

Accession: KP13_02447
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43117.1
Status: annotated
Amino acids: 355
Structure source: AlphaFold + ColabFold

1.13.12.19

GO:0102276 Catalysis of the reaction: 2-oxoglutarate(2-) + O2 + 2 H+ = ethene + 3 carbon dioxide + H2O. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 88.88

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 0.967

Structure A0A0C7KE07

Pocket Pocket 1

P2Rank 0.97

Structure A0A0C7KE07

Pocket Pocket 1

ColabFold model

FPocket 0.997 · Pocket 1

P2Rank 0.971 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 11 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

1.13.12.19

Gene Ontology (GO)

GO:0102276 Catalysis of the reaction: 2-oxoglutarate(2-) + O2 + 2 H+ = ethene + 3 carbon dioxide + H2O.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
8	321	SUPERFAMILY	SSF51197	Clavaminate synthase-like
178	281	ProSiteProfiles	PS51471	Fe(2+) 2-oxoglutarate dioxygenase domain profile.
178	281	InterPro	IPR005123	Oxoglutarate/iron-dependent dioxygenase
1	325	Gene3D	G3DSA:2.60.120.330	-
1	325	InterPro	IPR027443	Isopenicillin N synthase-like superfamily
34	51	PRINTS	PR00682	Isopenicillin N synthase signature
269	287	PRINTS	PR00682	Isopenicillin N synthase signature
155	171	PRINTS	PR00682	Isopenicillin N synthase signature
242	268	PRINTS	PR00682	Isopenicillin N synthase signature
182	279	Pfam	PF03171	2OG-Fe(II) oxygenase superfamily
182	279	InterPro	IPR044861	Isopenicillin N synthase-like, Fe(2+) 2OG dioxygenase domain
11	134	Pfam	PF14226	non-haem dioxygenase in morphine synthesis N-terminal
11	134	InterPro	IPR026992	Non-haem dioxygenase N-terminal domain
9	303	PANTHER	PTHR10209	OXIDOREDUCTASE, 2OG-FE II OXYGENASE FAMILY PROTEIN

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_A0A0C7KE07	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02447	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				0.967
3				0.265

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				36.37	0.955
2				1.86	0.037

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				0.997

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				39.0	0.961
2				1.65	0.027

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.

82 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
ACC	1QIQ	P05326	382.5 Da LogP -1.80 TPSA 160.4	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
ACV	1BK0	P05326	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
ACW	2IVI	P05326	375.4 Da LogP -0.65 TPSA 158.8	1 viol.	✓ Clean	`CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
AKG	1GP4	Q96323	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
ASV	2WO7	P05326	347.4 Da LogP -1.26 TPSA 158.8	1 viol.	✓ Clean	`C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
BCV	2IVJ	P05326	361.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
DH2	1GP5	Q96323	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`c1cc(c(cc1[C@H]2[C@@H](C(=O)c3c(cc(cc3O2)O)O)O)…`
DQH	1GP5	Q96323	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`c1cc(c(cc1[C@@H]2[C@H](C(=O)c3c(cc(cc3O2)O)O)O)…`
FYU	5C3S	Q7RYZ9	140.1 Da LogP -1.12 TPSA 82.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)C=O`
HCV	3ZKU	P05326	377.5 Da LogP -0.40 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@…`
HMU	5C3R	Q7RYZ9	142.1 Da LogP -1.44 TPSA 86.0	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)CO`
HYO	6TTM	Q6EZB3	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3`
IP1	6Y0P	P05326	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@…`
KKA	4BB3	P05326	278.3 Da LogP -0.54 TPSA 129.7	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)C(=O)O`
M11	2VCM	P05326	378.4 Da LogP 0.02 TPSA 156.0	✓ Ro5	✓ Clean	`CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)C…`
M2W	3ZOI	P05326	379.4 Da LogP -1.41 TPSA 168.0	1 viol.	✓ Clean	`C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
M8F	2Y60	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSCC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
M9F	2Y6F	P05326	395.5 Da LogP -0.70 TPSA 158.8	1 viol.	✓ Clean	`CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
NAR	2BRT	Q96323	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O`
OGA	6TTM	Q6EZB3	147.1 Da LogP -1.73 TPSA 103.7	✓ Ro5	✓ Clean	`C(C(=O)O)NC(=O)C(=O)O`
OXY	6ZAP	P05326	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
QUE	1GP6	Q96323	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O`
SIN	1GP6	Q96323	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TDR	5C3Q	Q7RYZ9	126.1 Da LogP -0.63 TPSA 65.7	✓ Ro5	✓ Clean	`CC1=CNC(=O)NC1=O`
V10	2VBD	P05326	382.5 Da LogP -0.66 TPSA 156.0	✓ Ro5	✓ Clean	`CSC[C@@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
VB1	2VBP	P05326	349.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`CC[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
VVO	6ZAK	P05326	66.9 Da LogP -0.12 TPSA 17.1	✓ Ro5	✓ Clean	`O=[V+2]`
W2X	2VE1	P05326	392.4 Da LogP -0.88 TPSA 176.2	1 viol.	✓ Clean	`C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C)S)NC(=O…`
W6X	6ZAM	P05326	112.1 Da LogP 1.14 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)C(F)(F)F`
W6Z	6ZAM	P05326	130.1 Da LogP 0.25 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C(F)(F)F)(O)O`
WT4	3ZKY	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H]…`
YT3	6XJJ	B8M9K5	88.9 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Y+3]`

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).

No ChEMBL hits found through similar proteins.

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
ZINC100009278	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1cccc…`
ZINC100009280	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc…`
ZINC100016634	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)…`
ZINC100016638	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2`
ZINC100018343	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O`
ZINC100042072	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC100042076	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC100068360	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1cccc…`
ZINC100271918	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccc…`
ZINC105076	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O`
ZINC105082	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]…`
ZINC105086	1.000	304.3 Da LogP 1.19 TPSA 127.5	✓ Ro5	Alert	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O`
ZINC12358661	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2`
ZINC12503745	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC156701	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC1704128	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC1785	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC3869685	1.000	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3873037	1.000	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=…`
ZINC4096831	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC4097194	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC4995219	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC4995221	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC56	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC4935	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC73693	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC263615759	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1c…`
ZINC263615760	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1…`
ZINC263615761	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1cc…`
ZINC263615762	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1c…`
ZINC57476742	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1`
ZINC57476743	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1`
ZINC14728393	0.806	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21`
ZINC100524246	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc…`
ZINC103575717	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1…`
ZINC103575723	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1c…`
ZINC106372492	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1…`
ZINC13517387	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O`
ZINC13517390	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O`
ZINC1573791	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1O`
ZINC58116	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC58117	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC87666880	0.795	288.3 Da LogP 1.48 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O`
ZINC3869768	0.784	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC4348965	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC4348970	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC4349582	0.769	300.3 Da LogP 2.59 TPSA 111.1	✓ Ro5	Alert	`Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC2146973	0.762	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1`
ZINC895707	0.762	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1`
ZINC3874317	0.757	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`

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.