Protein profile

KP13_02759

Glucose/ribitol dehydrogenase family protein

Genome: KpKP13

Gene: AHE42672.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GXP5

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Amino acids 200

Annotations 1

Features 21

PDB binders 7

Druggability 0.175

Overview

Basic information about this protein and its source genome.

Accession: KP13_02759
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42672.1
Status: annotated
Amino acids: 200
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 24.865
Human E-value: 7.55e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.08

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 0.175

Structure A0A0H3GXP5

Pocket Pocket 2

P2Rank 0.831

Structure A0A0H3GXP5

Pocket Pocket 1

ColabFold model

FPocket 0.188 · Pocket 4

P2Rank 0.795 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 67 / 4744 genomes with a hit

Normalized 0.014

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
18	200	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
2	162	PANTHER	PTHR43477	DIHYDROANTICAPSIN 7-DEHYDROGENASE
3	198	CDD	cd11731	Lin1944_like_SDR_c
1	198	Gene3D	G3DSA:3.40.50.720	-
125	144	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
125	144	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
2	19	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
2	19	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
145	162	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
145	162	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
99	115	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
99	115	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
54	65	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
54	65	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
3	12	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
13	17	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	199	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	199	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	17	Phobius	SIGNAL_PEPTIDE	Signal peptide region
32	163	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase

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_A0A0H3GXP5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02759	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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				15.29	0.75
2				2.58	0.074

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	15.65	0.758
2	1.83	0.035
3	1.05	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.

106 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
45N	6GTU	Q9BPX1	219.3 Da LogP 2.45 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC3CCCC3)OCO2`
9MH	5O72	Q9BPX1	339.3 Da LogP 2.21 TPSA 105.3	✓ Ro5	✓ Clean	`c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN`
B3P	4NBV	B3R6T4	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
J3Z	5HS6	Q9BPX1	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O`
QFT	6ZDI	Q9BPX1	157.1 Da LogP 1.44 TPSA 63.4	✓ Ro5	✓ Clean	`c1cc(c(cc1N(=O)=O)O)F`
QFZ	6ZDE	Q9BPX1	184.1 Da LogP 2.09 TPSA 20.2	✓ Ro5	✓ Clean	`c1(c(c(c(c(c1F)F)F)F)F)O`
SAL	6EMM	Q9BPX1	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`

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
DWT	Q7Z4W1	9.02	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL4175585	Q9BPX1	8.82	325.3 Da LogP 4.50 TPSA 53.4	✓ Ro5	✓ Clean	`C=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1`
CHEMBL4164239	Q9BPX1	8.22	373.4 Da LogP 4.99 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc3ccc(C(=O)c4ccc(F)c(O)c4)nc3c2)ccc1O`
CHEMBL4165659	Q9BPX1	8.22	266.3 Da LogP 3.92 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2c1`
CHEMBL4176263	Q9BPX1	8.22	281.3 Da LogP 3.62 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc2nc(C(=O)c3ccc(F)c(O)c3)ccc2c1`
CHEMBL3894507	Q9BPX1	8.15	336.4 Da LogP 3.89 TPSA 53.4	✓ Ro5	✓ Clean	`CN(C)c1cccc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)c1`
CHEMBL3965905	Q9BPX1	8.15	309.3 Da LogP 3.53 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2)n1`
F45	Q9BPX1	8.15	325.3 Da LogP 3.24 TPSA 90.7	✓ Ro5	Alert	`c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O`
CHEMBL3932068	Q9BPX1	8.05	429.4 Da LogP 5.52 TPSA 90.7	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2-c2ccc(O)c(…`
CHEMBL3941236	Q9BPX1	8.05	345.3 Da LogP 3.81 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1F`
CHEMBL4168004	Q9BPX1	8.05	292.3 Da LogP 3.18 TPSA 74.0	✓ Ro5	✓ Clean	`N#Cc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1`
CHEMBL4172463	Q9BPX1	8.00	335.3 Da LogP 2.49 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2ccc(-c3nnn[nH]3)cc2n1`
CHEMBL3913249	Q9BPX1	7.96	343.3 Da LogP 3.37 TPSA 90.7	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1O`
CHEMBL4171902	Q9BPX1	7.92	267.3 Da LogP 3.31 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2n1`
6QO	Q9BPX1	7.89	327.3 Da LogP 3.67 TPSA 70.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3)O)F`
CHEMBL3938843	Q9BPX1	7.82	433.4 Da LogP 5.35 TPSA 90.7	1 viol.	✓ Clean	`Cc1cc(-c2nc(C(=O)c3ccc(F)c(O)c3)ccc2-c2cccc(O)c…`
CHEMBL3911402	Q9BPX1	7.77	327.3 Da LogP 3.67 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc(-c2ccc(O)c(F)c2)cn1`
CHEMBL3923116	Q9BPX1	7.68	324.3 Da LogP 3.84 TPSA 77.8	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)c1)c1cccc(O)c1O`
CHEMBL4174579	Q9BPX1	7.64	340.3 Da LogP 2.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(O)CNc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1`
CHEMBL1928186	Q9BPX1	7.62	323.3 Da LogP 3.84 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2)ccc1O`
6QJ	Q9BPX1	7.58	323.3 Da LogP 3.84 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(c(c3)O)F`
CHEMBL4164576	Q9BPX1	7.47	282.3 Da LogP 2.89 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1`
CHEMBL3922253	Q9BPX1	7.44	327.3 Da LogP 3.67 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1`
CHEMBL4169325	Q9BPX1	7.38	328.3 Da LogP 4.21 TPSA 56.6	✓ Ro5	✓ Clean	`CN(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1`
CHEMBL3962753	Q9BPX1	7.36	307.3 Da LogP 3.10 TPSA 90.7	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2)n1)c1cccc(O)c1O`
CHEMBL3954708	Q9BPX1	7.33	323.3 Da LogP 3.84 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1ccc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)cc1O`
CHEMBL4177499	Q9BPX1	7.33	314.3 Da LogP 4.18 TPSA 65.4	✓ Ro5	✓ Clean	`Oc1cc(Nc2cccc(-c3cccc(O)c3F)n2)ccc1F`
CHEMBL3895144	Q9BPX1	7.30	309.3 Da LogP 3.95 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(Oc2ccccc2)n1`
9MB	Q9BPX1	7.24	315.3 Da LogP 4.23 TPSA 62.6	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)F`
CHEMBL3974385	Q9BPX1	7.20	293.3 Da LogP 3.82 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccccc2)n1`
5Q6	Q9BPX1	7.19	325.3 Da LogP 3.24 TPSA 90.7	✓ Ro5	Alert	`c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O`
CHEMBL3968387	Q9BPX1	7.07	357.3 Da LogP 3.16 TPSA 90.7	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cc(CO)cc(-c2cccc(O)c2F)n1`
CHEMBL3964826	Q9BPX1	7.01	299.3 Da LogP 3.89 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccsc2)n1`
CHEMBL4175870	Q9BPX1	6.92	283.3 Da LogP 3.02 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccc2cc(O)ccc2n1`
CHEMBL3904073	Q9BPX1	6.88	341.3 Da LogP 2.47 TPSA 104.7	✓ Ro5	Alert	`O=C(c1cccc(O)c1O)c1cccc(-c2cccc(O)c2F)[n+]1[O-]`
CHEMBL3932242	Q9BPX1	6.87	309.3 Da LogP 3.53 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccccc1O`
CHEMBL3914131	Q9BPX1	6.72	315.3 Da LogP 1.91 TPSA 56.7	✓ Ro5	✓ Clean	`CN1CCN(c2cccc(C(=O)c3ccc(F)c(O)c3)n2)CC1`
CHEMBL3946020	Q9BPX1	6.72	345.7 Da LogP 4.62 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(F)c(Cl)c2)n1`
CHEMBL3975350	Q9BPX1	6.66	311.3 Da LogP 3.96 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(F)cc2)n1`
CHEMBL1928188	Q9BPX1	6.61	305.3 Da LogP 3.70 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc(C(=O)c3cccc(O)c3)n2)ccc1O`
CHEMBL4160081	Q9BPX1	6.47	342.3 Da LogP 3.69 TPSA 82.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1`
CHEMBL3924502	Q9BPX1	6.39	341.3 Da LogP 2.94 TPSA 110.9	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(O)c(O)c1O`
CHEMBL3983947	Q9BPX1	6.39	300.3 Da LogP 3.15 TPSA 53.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1cccc(N2CCCCC2)n1`
CHEMBL1928057	Q9BPX1	6.33	309.3 Da LogP 3.53 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1`
CHEMBL4167395	Q9BPX1	6.16	342.3 Da LogP 3.69 TPSA 82.5	✓ Ro5	✓ Clean	`O=C(Nc1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1`
CHEMBL3923295	Q9BPX1	6.10	341.3 Da LogP 2.94 TPSA 110.9	✓ Ro5	Alert	`O=C(c1cccc(-c2cccc(O)c2F)n1)c1c(O)ccc(O)c1O`
CHEMBL3890595	Q9BPX1	—	355.3 Da LogP 4.28 TPSA 48.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(C(=O)c3ccc(F)c(OC)c3)nc2)cc1F`
CHEMBL3903452	Q9BPX1	—	307.3 Da LogP 4.13 TPSA 39.2	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2cccc(-c3ccccc3)n2)ccc1F`
CHEMBL3975921	Q9BPX1	—	217.2 Da LogP 2.16 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1ccccn1`

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
ZINC1319510	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC13509425	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC31991	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3201369	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC3201371	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3869898	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869899	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869900	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O`
ZINC3881426	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC4204868	1.000	219.3 Da LogP 2.45 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCC1)OCO2`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC4521756	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC518473	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC…`
ZINC263354	0.969	233.3 Da LogP 2.84 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCCC1)OCO2`
ZINC5019896	0.969	247.3 Da LogP 3.23 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCCCC1)OCO2`
ZINC20085929	0.824	233.3 Da LogP 2.49 TPSA 30.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCCC1)OCCO2`
ZINC100040089	0.773	268.4 Da LogP 4.42 TPSA 17.1	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C…`
ZINC43210492	0.771	219.2 Da LogP 2.59 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(F)c1)c1ccccn1`
ZINC2504711	0.769	332.1 Da LogP 4.31 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F`
ZINC20124340	0.757	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`CC1CCC(NCc2ccc3c(c2)OCO3)CC1`
ZINC38040656	0.757	234.3 Da LogP 1.26 TPSA 42.5	✓ Ro5	✓ Clean	`c1cc2c(cc1CNC1CCNCC1)OCO2`
ZINC12647929	0.756	269.4 Da LogP 3.69 TPSA 43.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(N)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC4096681	0.750	286.4 Da LogP 3.52 TPSA 57.5	✓ Ro5	Alert	`C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC…`
ZINC756996	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@@H](NCc2ccc3c(c2)OCO3)C1`
ZINC756997	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@@H](NCc2ccc3c(c2)OCO3)C1`
ZINC756998	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@H]1CCC[C@H](NCc2ccc3c(c2)OCO3)C1`
ZINC756999	0.725	247.3 Da LogP 3.08 TPSA 30.5	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@H](NCc2ccc3c(c2)OCO3)C1`
ZINC1041213	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[…`
ZINC13467438	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC…`
ZINC173990	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C…`
ZINC2159121	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[…`
ZINC28540759	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC…`
ZINC4081487	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[…`
ZINC4081489	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[…`
ZINC4081491	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[…`
ZINC4370078	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C…`
ZINC4370088	0.723	284.4 Da LogP 4.12 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC…`
ZINC5750952	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC…`
ZINC5751013	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC2…`
ZINC5764452	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC2…`
ZINC5764563	0.723	272.3 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1COC2=O`
ZINC21818991	0.718	261.4 Da LogP 3.47 TPSA 30.5	✓ Ro5	✓ Clean	`CCC1CCC(NCc2ccc3c(c2)OCO3)CC1`
ZINC280639	0.718	248.3 Da LogP 1.60 TPSA 33.7	✓ Ro5	✓ Clean	`CN1CCC(NCc2ccc3c(c2)OCO3)CC1`
ZINC105365231	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2…`
ZINC12657941	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=…`
ZINC12657948	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C…`
ZINC252695265	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=…`
ZINC36493621	0.717	285.4 Da LogP 4.08 TPSA 52.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2…`
ZINC4655104	0.717	284.4 Da LogP 3.00 TPSA 54.4	✓ Ro5	Alert	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(…`
ZINC4655106	0.717	284.4 Da LogP 3.00 TPSA 54.4	✓ Ro5	Alert	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=…`

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.