Protein profile

KP13_05154

Superoxide dismutase Cu-Zn

Genome: KpKP13

Gene: sodC AHE44273.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GYX9

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Amino acids 150

Annotations 5

Features 10

PDB binders 25

Druggability 0.82

Overview

Basic information about this protein and its source genome.

Accession: KP13_05154
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: sodC AHE44273.1
Status: annotated
Amino acids: 150
Structure source: AlphaFold + ColabFold

1.15.1.1

GO:0005507 Binding to a copper (Cu) ion. GO:0006801 The chemical reactions and pathways involving superoxide, the superoxide anion O2- (superoxide free radical), or any compound containing this species. GO:0046872 Binding to a metal ion. GO:0004784 Catalysis of the reaction: 2 superoxide + 2 H+ = O2 + H2O2.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.894
Human E-value: 2.59e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 98.11

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 0.82

Structure A0A0H3GYX9

Pocket Pocket 1

P2Rank 0.371

Structure A0A0H3GYX9

Pocket Pocket 1

ColabFold model

FPocket 0.045 · Pocket 4

P2Rank 0.085 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 138 / 4744 genomes with a hit

Normalized 0.029

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

1.15.1.1

Gene Ontology (GO)

GO:0005507 Binding to a copper (Cu) ion.
GO:0006801 The chemical reactions and pathways involving superoxide, the superoxide anion O2- (superoxide free radical), or any compound containing this species.
GO:0046872 Binding to a metal ion.
GO:0004784 Catalysis of the reaction: 2 superoxide + 2 H+ = O2 + H2O2.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
16	149	Pfam	PF00080	Copper/zinc superoxide dismutase (SODC)
16	149	InterPro	IPR001424	Superoxide dismutase, copper/zinc binding domain
4	150	SUPERFAMILY	SSF49329	Cu,Zn superoxide dismutase-like
4	150	InterPro	IPR036423	Superoxide dismutase-like, copper/zinc binding domain superfamily
138	149	ProSitePatterns	PS00332	Copper/Zinc superoxide dismutase signature 2.
138	149	InterPro	IPR018152	Superoxide dismutase, copper/zinc, binding site
1	150	Gene3D	G3DSA:2.60.40.200	Superoxide dismutase, copper/zinc binding domain
1	150	InterPro	IPR036423	Superoxide dismutase-like, copper/zinc binding domain superfamily
15	150	PANTHER	PTHR10003	SUPEROXIDE DISMUTASE CU-ZN -RELATED
15	150	InterPro	IPR024134	Superoxide dismutase (Cu/Zn) / superoxide dismutase copper chaperone

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_A0A0H3GYX9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05154	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				0.82

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	4.44	0.188
2	3.07	0.102
3	2.43	0.066

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				1.8	0.034
2				1.58	0.024

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.

87 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
12I	4A7G	P00441	228.3 Da LogP 1.38 TPSA 32.3	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2c3ccccc3ncn2`
4MQ	4A7Q	P00441	242.3 Da LogP 1.77 TPSA 32.3	✓ Ro5	✓ Clean	`CN1CCCN(CC1)c2c3ccccc3ncn2`
5FW	4A7T	P00441	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@@H](c1ccc(c(c1)O)O)O`
5UD	4A7S	P00441	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)…`
6B3	6A9O	P00441	434.5 Da LogP 5.30 TPSA 99.3	1 viol.	✓ Clean	`c1ccc2c(c1)-c3ccc(cc3NC2=O)NC(=O)c4ccccc4c5cccc…`
946	5YTO	P00441	309.4 Da LogP 3.07 TPSA 72.7	✓ Ro5	Alert	`c1ccc2cc(ccc2c1)CNC[C@@H](c3ccc(c(c3)O)O)O`
9JK	5O3Y	P00441	229.3 Da LogP 3.23 TPSA 29.1	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)c2ccccc2S`
9JT	5O40	P00441	276.2 Da LogP 1.46 TPSA 29.1	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)c2ccccc2[SeH]`
ALE	4A7U	P00441	183.2 Da LogP 0.35 TPSA 72.7	✓ Ro5	Alert	`CNC[C@@H](c1ccc(c(c1)O)O)O`
AZI	5IN2	Q07449	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
D7Z	6FFK	P00441	378.2 Da LogP 1.78 TPSA 24.1	✓ Ro5	✓ Clean	`C1CC[C@@H]2[C@@H](C1)N[Pt](N2)(Cl)Cl`
IUM	1BZO	P00446	270.0 Da LogP -2.38 TPSA 46.1	✓ Ro5	✓ Clean	`[O-][U+4][O-]`
LDP	4A7V	P00441	153.2 Da LogP 0.60 TPSA 66.5	✓ Ro5	Alert	`c1cc(c(cc1CCN)O)O`
LQN	6SPK	P00441	420.3 Da LogP 4.15 TPSA 29.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)Nc2cccc(c2)c3ccc(cc3)C(F)(F)F)[…`
LQW	6SPI	P00441	324.7 Da LogP 1.80 TPSA 29.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)NCc2ccc(cc2)Cl)[SeH]`
LR2	6SPJ	P00441	277.2 Da LogP 0.86 TPSA 42.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)Nc2ccccn2)[SeH]`
MLI	3CQP	P00441	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
PE8	6FOL	P00441	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
PEO	3F7K	B6CHW7	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
PPI	6FP6	P00441	74.1 Da LogP 0.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCC(=O)O`
PS5	3K91	P00441	160.3 Da LogP 1.94 TPSA 0.0	✓ Ro5	✓ Clean	`[S-]SSS[S-]`
S4P	5YTU	P00441	130.3 Da LogP 2.06 TPSA 0.0	✓ Ro5	✓ Clean	`SSSS`
TAM	5YTU	P00441	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`
ZO0	2WZ6	P00441	310.3 Da LogP 2.79 TPSA 32.3	✓ Ro5	✓ Clean	`CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F`
ZZT	2WZ0	P00441	137.2 Da LogP 1.59 TPSA 35.2	✓ Ro5	✓ Clean	`Cc1ccc(c(c1)N)OC`

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
CHEMBL1939222	P00441	7.17	259.1 Da LogP 2.59 TPSA 57.9	✓ Ro5	✓ Clean	`O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1`
CHEMBL1643557	P00441	6.77	275.2 Da LogP 3.30 TPSA 48.6	✓ Ro5	✓ Clean	`O=c1cc(CSc2cc(Cl)cc(Cl)c2)[nH][nH]1`
CHEMBL2165611	P00441	6.29	348.0 Da LogP 2.81 TPSA 57.9	✓ Ro5	✓ Clean	`O=c1cc(COc2cc(Br)cc(Br)c2)[nH][nH]1`
CHEMBL2165609	P00441	6.24	326.2 Da LogP 3.32 TPSA 57.9	✓ Ro5	✓ Clean	`O=c1cc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH][nH]1`
CHEMBL1643556	P00441	6.15	275.2 Da LogP 3.30 TPSA 48.6	✓ Ro5	✓ Clean	`O=c1cc(CSc2c(Cl)cccc2Cl)[nH][nH]1`
CHEMBL2165607	P00441	6.14	218.3 Da LogP 1.84 TPSA 57.9	✓ Ro5	✓ Clean	`CCc1cccc(OCc2cc(=O)[nH][nH]2)c1`
CHEMBL2165605	P00441	6.10	224.6 Da LogP 1.94 TPSA 57.9	✓ Ro5	✓ Clean	`O=c1cc(COc2ccc(Cl)cc2)[nH][nH]1`
CHEMBL2165608	P00441	6.06	246.3 Da LogP 2.58 TPSA 57.9	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(OCc2cc(=O)[nH][nH]2)c1`
CHEMBL1200699	P00441	—	462.5 Da LogP -1.17 TPSA 213.1	1 viol.	✓ Clean	`C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(…`
CHEMBL1440	P00441	—	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
CHEMBL259219	P00441	—	367.4 Da LogP 3.56 TPSA 74.2	✓ Ro5	✓ Clean	`CCOC(=O)/C(C#N)=C(\NCc1ccccc1)N[C@H](C)c1ccc(F)…`
OTC	P00441	—	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C…`

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
ZINC1078624	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2…`
ZINC11525121	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13719195	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC13783188	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC13783190	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC13783193	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC1482067	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2…`
ZINC169488163	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC18202167	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC19203900	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC19203906	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC20410403	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC21984166	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC22010055	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2…`
ZINC22010060	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O…`
ZINC239119602	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC239119603	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC239173596	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC24002916	1.000	310.3 Da LogP 2.79 TPSA 32.3	✓ Ro5	✓ Clean	`CN1CCCN(c2nc(C(F)(F)F)nc3ccccc23)CC1`
ZINC35947013	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC35947015	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC35947017	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC3627843	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]…`
ZINC36384720	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC37866004	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC3871126	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2…`
ZINC3871127	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3871128	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4059755	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4215819	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC4262012	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC4265274	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O…`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC43771554	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4533581	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC4807269	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC56652	1.000	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@H](O)c1ccc(O)c(O)c1`
ZINC56653	1.000	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@@H](O)c1ccc(O)c(O)c1`
ZINC575338663	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC585123298	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC6090974	1.000	262.2 Da LogP -2.71 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC84441937	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC8681704	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC95626782	1.000	460.4 Da LogP -1.24 TPSA 201.8	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC35024607	0.982	444.4 Da LogP -0.35 TPSA 181.6	1 viol.	✓ Clean	`C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C…`

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.