Protein profile

KP13_05358

Tryptophan synthase beta chain

Genome: KpKP13

Gene: trpB AHE45005.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GNB7

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Amino acids 397

Annotations 5

Features 22

PDB binders 41

Druggability 0.945

Overview

Basic information about this protein and its source genome.

Accession: KP13_05358
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: trpB AHE45005.1
Status: annotated
Amino acids: 397
Structure source: AlphaFold + ColabFold

4.2.1.20

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:0000162 The chemical reactions and pathways resulting in the formation of L-tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid; L-tryptophan is synthesized from chorismate via anthranilate. GO:0006568 The chemical reactions and pathways involving tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

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 (%): 83.077
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.56

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 0.945

Structure A0A0H3GNB7

Pocket Pocket 1

P2Rank 0.931

Structure A0A0H3GNB7

Pocket Pocket 1

ColabFold model

FPocket 0.934 · Pocket 1

P2Rank 0.89 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 1748 / 4744 genomes with a hit

Normalized 0.368

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)

4.2.1.20

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:0000162 The chemical reactions and pathways resulting in the formation of L-tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid; L-tryptophan is synthesized from chorismate via anthranilate.
GO:0006568 The chemical reactions and pathways involving tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
7	392	PANTHER	PTHR48077	TRYPTOPHAN SYNTHASE-RELATED
7	392	InterPro	IPR023026	Tryptophan synthase beta chain/beta chain-like
8	389	NCBIfam	TIGR00263	tryptophan synthase subunit beta
8	389	InterPro	IPR006654	Tryptophan synthase, beta chain
80	94	ProSitePatterns	PS00168	Tryptophan synthase beta chain pyridoxal-phosphate attachment site.
80	94	InterPro	IPR006653	Tryptophan synthase, beta chain, conserved site
9	205	Gene3D	G3DSA:3.40.50.1100	-
9	205	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily
23	387	CDD	cd06446	Trp-synth_B
23	387	InterPro	IPR006654	Tryptophan synthase, beta chain
1	397	PIRSF	PIRSF001413	Trp_syn_beta
1	397	InterPro	IPR023026	Tryptophan synthase beta chain/beta chain-like
6	390	SUPERFAMILY	SSF53686	Tryptophan synthase beta subunit-like PLP-dependent enzymes
6	390	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily
54	385	Gene3D	G3DSA:3.40.50.1100	-
54	385	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily
2	391	Hamap	MF_00133	Tryptophan synthase beta chain [trpB].
2	391	InterPro	IPR023026	Tryptophan synthase beta chain/beta chain-like
52	375	Pfam	PF00291	Pyridoxal-phosphate dependent enzyme
52	375	InterPro	IPR001926	Tryptophan synthase beta chain-like, PALP domain
205	384	FunFam	G3DSA:3.40.50.1100:FF:000004	Tryptophan synthase beta chain
69	204	FunFam	G3DSA:3.40.50.1100:FF:000001	Tryptophan synthase beta 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_A0A0H3GNB7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05358	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				0.945
7				0.568

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	24.1	0.895
2	2.22	0.054
3	2.16	0.051
4	1.8	0.034
5	0.88	0.004

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				0.934

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	17.45	0.802
2	3.16	0.108
3	1.47	0.02
4	1.3	0.014
5	1.01	0.006

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.

91 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	P0A2K1	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	P0A2K1	170.1 Da LogP -1.34 TPSA 104.1	✓ Ro5	✓ Clean	`C(C(=O)COP(=O)(O)O)O`
1D0	4HPJ	P0A2K1	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(…`
78U	5T6M	Q8U093	218.3 Da LogP 1.68 TPSA 79.1	✓ Ro5	✓ Clean	`C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N`
79V	5TCI	P9WFX9	282.3 Da LogP 2.43 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F`
7MN	3PR2	P0A2K1	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	P0A2K1	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	P0A2K1	118.1 Da LogP 1.56 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]cn2`
F6F	4KKX	P0A2K1	329.2 Da LogP 1.42 TPSA 105.1	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)NCCOP(=O)(O)O)OC(F)(F)F`
F9F	3PR2	P0A2K1	365.2 Da LogP 0.97 TPSA 122.2	✓ Ro5	✓ Clean	`c1cc(ccc1OC(F)(F)F)S(=O)(=O)NCCOP(=O)(O)O`
FEJ	6CUT	Q8U093	376.3 Da LogP 0.59 TPSA 169.8	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]([C@H](C(C)…`
FEV	6CUZ	Q8U093	344.3 Da LogP 1.50 TPSA 149.5	✓ Ro5	✓ Clean	`CC/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O`
FIP	1A50	P0A2K1	273.2 Da LogP 2.35 TPSA 82.6	✓ Ro5	✓ Clean	`c1cc2c(cc1F)c(c[nH]2)CCCOP(=O)(O)O`
G3P	2TSY	P0A2K1	172.1 Da LogP -1.55 TPSA 107.2	✓ Ro5	✓ Clean	`C([C@H](COP(=O)(O)O)O)O`
H9V	6UAP	P9WFX9	336.7 Da LogP 4.20 TPSA 35.8	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF`
HDJ	6DWE	P9WFX9	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	P0A2K1	260.3 Da LogP 2.57 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O`
HF1	1C9D	P0A2K1	278.2 Da LogP 2.70 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(c(cc1F)SCCC=CP(=O)(O)O)O`
HPF	1TJP	P0A2K1	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	P0A2K1	278.3 Da LogP 1.46 TPSA 94.8	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)[S@](=O)CCCCP(=O)(O)O`
IAD	1K3U	P0A2K1	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	P0A2K1	232.2 Da LogP 0.91 TPSA 82.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)NCC(=O)O`
IDM	3CEP	P0A2K1	119.2 Da LogP 1.65 TPSA 12.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN2`
IGP	2RH9	P0A2K1	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	P0A2K1	255.2 Da LogP 2.21 TPSA 82.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCCOP(=O)(O)O`
KOU	6DZO	P0A2K1	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	P0A2K1	103.1 Da LogP -0.92 TPSA 81.4	✓ Ro5	✓ Clean	`[H]/N=C(\CO)/C(=O)O`
MLA	6E9P	P9WFX9	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI	5TCG	P9WFX9	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT	6UAP	P9WFX9	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
NH4	4XUG	P0A2K1	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
NHP	1CX9	P0A2K1	261.3 Da LogP 2.32 TPSA 83.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)N)SCCCCP(=O)(O)O`
P1T	5OCW	P9WFX9	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`
PG5	4HT3	P0A2K1	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
PLR	4QYS	Q97TX6	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1c(cnc(c1O)C)COP(=O)(O)O`
PLS	1BEU	P0A2K1	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`
PLT	2TYS	P0A2K1	433.4 Da LogP 2.30 TPSA 165.3	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3…`
PZJ	6USA	P9WFX9	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	P9WFX9	334.4 Da LogP 1.94 TPSA 66.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c3ccccc3F`
SEP	4QYS	Q97TX6	185.1 Da LogP -1.49 TPSA 130.1	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)N)OP(=O)(O)O`
V41	6XIN	P0A2K1	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
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`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
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`
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`
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)…`
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`
ZINC205262	0.778	264.3 Da LogP 3.03 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1`
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`
ZINC5423113	0.769	246.3 Da LogP 1.30 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CCc1c[nH]c2ccccc12`
ZINC389660	0.767	322.4 Da LogP 2.52 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)O`
ZINC389661	0.767	322.4 Da LogP 2.52 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)N[C@H](Cc1ccccc1)C(=O)O`
ZINC56758	0.767	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC56759	0.767	288.3 Da LogP 2.33 TPSA 82.2	✓ Ro5	✓ Clean	`CC(C)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O`
ZINC2566035	0.757	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@@H](CCc1c[nH]c2ccccc12)C(=O)O`
ZINC6864822	0.757	218.3 Da LogP 1.51 TPSA 79.1	✓ Ro5	✓ Clean	`N[C@H](CCc1c[nH]c2ccccc12)C(=O)O`
ZINC4090499	0.756	318.3 Da LogP 1.53 TPSA 119.5	✓ Ro5	✓ Clean	`O=C(O)C[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O`
ZINC261723012	0.750	296.3 Da LogP 1.94 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)N[C@H](CC(F)F)C(=O)O`
ZINC261723018	0.750	296.3 Da LogP 1.94 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)N[C@@H](CC(F)F)C(=O)O`
ZINC6624307	0.744	246.3 Da LogP 1.30 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)Cc1c[nH]c2ccccc12`
ZINC1690614	0.743	233.2 Da LogP 1.50 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O`
ZINC1529618	0.739	246.2 Da LogP -2.17 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(OC[C@@H](O)CO)OC[C@H](O)CO`
ZINC1529620	0.739	246.2 Da LogP -2.17 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(OC[C@@H](O)CO)OC[C@@H](O)CO`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC264242	0.732	293.4 Da LogP 2.35 TPSA 70.9	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1`
ZINC8879429	0.732	260.3 Da LogP 1.69 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CCCc1c[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.