Protein profile

KP13_05359

Tryptophan synthase alpha chain

Genome: KpKP13

Gene: trpA AHE45006.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRN0

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Amino acids 269

Annotations 2

Features 17

PDB binders 37

Druggability 0.928

Overview

Basic information about this protein and its source genome.

Accession: KP13_05359
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: trpA AHE45006.1
Status: annotated
Amino acids: 269
Structure source: AlphaFold + ColabFold

GO:0004834 Catalysis of the reaction: L-serine + (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate = L-tryptophan + glyceraldehyde 3-phosphate + H2O. GO:0006568 The chemical reactions and pathways involving tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid.

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 (%): 57.09
DEG E-value: 5.04e-105
Localization: Cytoplasmic
ColabFold pLDDT: 95.51

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 0.928

Structure A0A0H3GRN0

Pocket Pocket 1

P2Rank 0.791

Structure A0A0H3GRN0

Pocket Pocket 1

ColabFold model

FPocket 0.523 · Pocket 2

P2Rank 0.833 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 158 / 4744 genomes with a hit

Normalized 0.033

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0004834 Catalysis of the reaction: L-serine + (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate = L-tryptophan + glyceraldehyde 3-phosphate + H2O.
GO:0006568 The chemical reactions and pathways involving tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	268	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	268	InterPro	IPR013785	Aldolase-type TIM barrel
8	266	Pfam	PF00290	Tryptophan synthase alpha chain
8	266	InterPro	IPR002028	Tryptophan synthase, alpha chain
12	265	Hamap	MF_00131	Tryptophan synthase alpha chain [trpA].
12	265	InterPro	IPR002028	Tryptophan synthase, alpha chain
48	61	ProSitePatterns	PS00167	Tryptophan synthase alpha chain signature.
48	61	InterPro	IPR018204	Tryptophan synthase, alpha chain, active site
4	266	PANTHER	PTHR43406	TRYPTOPHAN SYNTHASE, ALPHA CHAIN
4	266	InterPro	IPR002028	Tryptophan synthase, alpha chain
18	263	CDD	cd04724	Tryptophan_synthase_alpha
18	263	InterPro	IPR002028	Tryptophan synthase, alpha chain
8	263	NCBIfam	TIGR00262	tryptophan synthase subunit alpha
8	263	InterPro	IPR002028	Tryptophan synthase, alpha chain
1	266	SUPERFAMILY	SSF51366	Ribulose-phoshate binding barrel
1	266	InterPro	IPR011060	Ribulose-phosphate binding barrel
1	268	FunFam	G3DSA:3.20.20.70:FF:000037	Tryptophan synthase alpha chain

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_A0A0H3GRN0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05359	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				0.928
6				0.493

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				15.16	0.747

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				0.523
12				0.427
1				0.33

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	17.58	0.805
2	1.46	0.02
3	1.32	0.015

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
0JO	4HPX	P00929	316.2 Da LogP 0.72 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O`
13P	1K8Y	P00929	170.1 Da LogP -1.34 TPSA 104.1	✓ Ro5	✓ Clean	`C(C(=O)COP(=O)(O)O)O`
1D0	4HPJ	P00929	425.3 Da LogP 1.55 TPSA 181.8	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CNc2ccccc2O)/C(…`
79V	5TCI	P9WFY1	282.3 Da LogP 2.43 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F`
7MN	3PR2	P00929	436.4 Da LogP -0.07 TPSA 153.5	1 viol.	✓ Clean	`CC1=C(/C(=C\[NH+]=C(/C[N@@]2CCc3c2cccc3)\C(=O)O…`
AQ3	4KKX	P00929	427.4 Da LogP 1.07 TPSA 181.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CNc2ccccc2O)C(…`
BZI	6X0C	P00929	118.1 Da LogP 1.56 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]cn2`
F6F	4KKX	P00929	329.2 Da LogP 1.42 TPSA 105.1	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(F)(F)F`
F9F	3PR2	P00929	365.2 Da LogP 0.97 TPSA 122.2	✓ Ro5	✓ Clean	`c1cc(ccc1OC(F)(F)F)S(=O)(=O)NCCOP(=O)(O)O`
FIP	1A50	P00929	273.2 Da LogP 2.35 TPSA 82.6	✓ Ro5	✓ Clean	`c1cc2c(cc1F)c(c[nH]2)CCCOP(=O)(O)O`
G3P	6HUL	P50382	172.1 Da LogP -1.55 TPSA 107.2	✓ Ro5	✓ Clean	`C([C@H](COP(=O)(O)O)O)O`
H9V	6UAP	P9WFY1	336.7 Da LogP 4.20 TPSA 35.8	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF`
HDJ	6DWE	P9WFY1	316.3 Da LogP 3.86 TPSA 35.8	✓ Ro5	✓ Clean	`Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F`
HE1	1C29	P00929	260.3 Da LogP 2.57 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O`
HF1	1C9D	P00929	278.2 Da LogP 2.70 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(c(cc1F)SCCC=CP(=O)(O)O)O`
HPF	1TJP	P00929	279.2 Da LogP -0.41 TPSA 139.5	1 viol.	✓ Clean	`c1ccc(c(c1)N[C@@H]([C@@H](COP(=O)(O)O)O)O)O`
HSP	1CW2	P00929	278.3 Da LogP 1.46 TPSA 94.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)[S@](=O)CCCCP(=O)(O)O`
IAD	1K3U	P00929	290.3 Da LogP 0.75 TPSA 119.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@@H](CC(=O)O)C(=O)O`
IAG	1K8Z	P00929	232.2 Da LogP 0.91 TPSA 82.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)NCC(=O)O`
IAV	1K7F	P00929	274.3 Da LogP 1.94 TPSA 82.2	✓ Ro5	✓ Clean	`CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2`
IDM	3CEP	P00929	119.2 Da LogP 1.65 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN2`
IGP	1A5B	P00929	287.2 Da LogP 0.67 TPSA 123.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](COP(=O)(O)O)O…`
IPL	1BEU	P00929	255.2 Da LogP 2.21 TPSA 82.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCCOP(=O)(O)O`
KOU	6DZO	P00929	334.2 Da LogP -0.43 TPSA 169.8	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)C(=O)O)O`
MH6	3CEP	P00929	103.1 Da LogP -0.92 TPSA 81.4	✓ Ro5	✓ Clean	`[H]/N=C(\CO)/C(=O)O`
MLA	1RD5	P42390	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI	5TCF	P9WFY1	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT	6UAP	P9WFY1	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
NH4	4XUG	P00929	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
NHP	1CX9	P00929	261.3 Da LogP 2.32 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)N)SCCCCP(=O)(O)O`
P1T	5TCG	P9WFY1	318.2 Da LogP 0.39 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=C)C(=O)O)O`
PE8	3VND	H1AFK5	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
PG5	4HT3	P00929	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
PLS	1BEU	P00929	336.2 Da LogP -0.76 TPSA 169.4	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)C(=O)O)O`
PZJ	6USA	P9WFY1	330.8 Da LogP 0.62 TPSA 60.9	✓ Ro5	✓ Clean	`c1ccc(c(c1)N2CCN(CC2)[C@H]3CS(=O)(=O)C[C@@H]3O)…`
PZV	6U6C	P9WFY1	334.4 Da LogP 1.94 TPSA 66.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c3ccccc3F`
V41	6XIN	P00929	205.2 Da LogP 0.56 TPSA 117.7	✓ Ro5	Alert	`[H]/N=C(/[C@H](C(=O)N)/N=N/c1ccccc1)\N`

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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC2047144	1.000	261.3 Da LogP 2.32 TPSA 83.6	✓ Ro5	✓ Clean	`Nc1ccccc1SCCCCP(=O)(O)O`
ZINC32743325	1.000	330.8 Da LogP 0.62 TPSA 60.9	✓ Ro5	✓ Clean	`O=S1(=O)C[C@@H](O)[C@@H](N2CCN(c3ccccc3Cl)CC2)C1`
ZINC32743327	1.000	330.8 Da LogP 0.62 TPSA 60.9	✓ Ro5	✓ Clean	`O=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccccc3Cl)CC2)C1`
ZINC32743329	1.000	330.8 Da LogP 0.62 TPSA 60.9	✓ Ro5	✓ Clean	`O=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccccc3Cl)CC2)C1`
ZINC32743330	1.000	330.8 Da LogP 0.62 TPSA 60.9	✓ Ro5	✓ Clean	`O=S1(=O)C[C@@H](N2CCN(c3ccccc3Cl)CC2)[C@@H](O)C1`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
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`
ZINC56756	1.000	290.3 Da LogP 0.75 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(O)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC56757	1.000	290.3 Da LogP 0.75 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC56772	1.000	274.3 Da LogP 1.94 TPSA 82.2	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC56773	1.000	274.3 Da LogP 1.94 TPSA 82.2	✓ Ro5	✓ Clean	`CC(C)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC57380	1.000	232.2 Da LogP 0.91 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)Cc1c[nH]c2ccccc12`
ZINC58290514	1.000	334.4 Da LogP 1.94 TPSA 66.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1F`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC83315	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC83317	1.000	204.2 Da LogP 1.12 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](Cc1c[nH]c2ccccc12)C(=O)O`
ZINC5425118	0.833	276.3 Da LogP 0.66 TPSA 102.4	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC5425132	0.833	276.3 Da LogP 0.66 TPSA 102.4	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC5425144	0.833	276.3 Da LogP 0.66 TPSA 102.4	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC5425154	0.833	276.3 Da LogP 0.66 TPSA 102.4	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC3070964	0.805	361.4 Da LogP 3.00 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12…`
ZINC3070965	0.805	361.4 Da LogP 3.00 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)N[C@H](Cc1c[nH]c2ccccc12)…`
ZINC5426135	0.795	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O`
ZINC5426144	0.795	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC(C)[C@@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O`
ZINC56768	0.795	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC56769	0.795	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC56770	0.795	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC[C@@H](C)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC56771	0.795	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC[C@H](C)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC14517334	0.791	304.3 Da LogP 1.14 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC4090458	0.791	304.3 Da LogP 1.14 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC100061983	0.788	205.2 Da LogP 0.56 TPSA 117.7	✓ Ro5	Alert	`N=C(N)[C@@H](/N=N/c1ccccc1)C(N)=O`
ZINC100137008	0.788	205.2 Da LogP 0.56 TPSA 117.7	✓ Ro5	Alert	`N=C(N)[C@H](/N=N\c1ccccc1)C(N)=O`
ZINC12671074	0.788	205.2 Da LogP 0.56 TPSA 117.7	✓ Ro5	Alert	`N=C(N)[C@@H](N=Nc1ccccc1)C(N)=O`
ZINC57675665	0.788	205.2 Da LogP 0.56 TPSA 117.7	✓ Ro5	Alert	`N=C(N)[C@H](/N=N/c1ccccc1)C(N)=O`
ZINC8034690	0.788	205.2 Da LogP 0.56 TPSA 117.7	✓ Ro5	Alert	`N=C(N)[C@H](N=Nc1ccccc1)C(N)=O`
ZINC11889378	0.786	260.3 Da LogP 1.69 TPSA 82.2	✓ Ro5	✓ Clean	`CC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC11889380	0.786	260.3 Da LogP 1.69 TPSA 82.2	✓ Ro5	✓ Clean	`CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC58245588	0.784	352.4 Da LogP 2.08 TPSA 66.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1F`
ZINC58283400	0.784	368.8 Da LogP 2.59 TPSA 66.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(Cl)cc1F`
ZINC519516057	0.780	350.8 Da LogP 2.45 TPSA 66.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1Cl`
ZINC58293030	0.780	330.4 Da LogP 2.11 TPSA 66.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1C`
ZINC4899521	0.778	203.2 Da LogP 0.52 TPSA 84.9	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)Cc1c[nH]c2ccccc12`
ZINC57505	0.778	203.2 Da LogP 0.52 TPSA 84.9	✓ Ro5	✓ Clean	`NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12`

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.