Compound detail

SMILES: COc1ccc(C#C[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1

Formula: C29H40O3 | MW: 436.63600000000025

LogP: 5.427400000000007 | TPSA: 49.69

HBA/HBD: 3/2 | RotB: 2

InChIKey: QDFXPNDCNHDCFD-JHCBRSKYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic

Functional group

Alcohol ×2 Aryl ether Ether Alkyne

Ring system

Benzene Cyclohexane ×3 Cyclopentane Decalin ×2

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.631723	-
DOCK_BASE_INTER_RANK	-0.439367	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	3.300572	-
DOCK_FINAL_RANK	3.747068	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:GLU136	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:LEU25	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:PHE284	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:VAL42	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.611283	-
DOCK_MAX_CLASH_OVERLAP	0.611343	-
DOCK_POSE_COUNT	8	-
DOCK_POSE_COUNT	8	-
DOCK_PRE_RANK	2.827712	-
DOCK_PRE_RANK	3.562601	-
DOCK_PRIMARY_POSE_ID	28965	-
DOCK_PRIMARY_POSE_ID	50808	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG22;A:ARG242;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285;A:VAL42	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG140;A:ARG141;A:GLU136;A:HIS102;B:ARG113;B:GLY70;B:HIS11;B:PRO12;B:SER43	-
DOCK_SCAFFOLD	C(#Cc1ccccc1)CC1CCC2C1CCC1C3CCCCC3CCC21	-
DOCK_SCAFFOLD	C(#Cc1ccccc1)CC1CCC2C1CCC1C3CCCCC3CCC21	-
DOCK_SCORE	-22.543800	-
DOCK_SCORE	-17.145500	-
DOCK_SCORE_INTER	-20.215100	-
DOCK_SCORE_INTER	-14.059800	-
DOCK_SCORE_INTER_KCAL	-4.828296	-
DOCK_SCORE_INTER_KCAL	-3.358127	-
DOCK_SCORE_INTER_NORM	-0.631723	-
DOCK_SCORE_INTER_NORM	-0.439367	-
DOCK_SCORE_INTRA	-2.498750	-
DOCK_SCORE_INTRA	-3.085760	-
DOCK_SCORE_INTRA_KCAL	-0.596816	-
DOCK_SCORE_INTRA_KCAL	-0.737021	-
DOCK_SCORE_INTRA_NORM	-0.078086	-
DOCK_SCORE_INTRA_NORM	-0.096430	-
DOCK_SCORE_KCAL	-5.384496	-
DOCK_SCORE_KCAL	-4.095134	-
DOCK_SCORE_NORM	-0.704492	-
DOCK_SCORE_NORM	-0.535797	-
DOCK_SCORE_RESTR	0.170138	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.005317	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C29H40O3	-
DOCK_SOURCE_FORMULA	C29H40O3	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBA	3.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_LOGP	5.427400	-
DOCK_SOURCE_LOGP	5.427400	-
DOCK_SOURCE_MW	436.636000	-
DOCK_SOURCE_MW	436.636000	-
DOCK_SOURCE_NAME	TC94	-
DOCK_SOURCE_NAME	TC94	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	49.690000	-
DOCK_SOURCE_TPSA	49.690000	-
DOCK_STRAIN_DELTA	19.881007	-
DOCK_STRAIN_DELTA	15.074452	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T14	-
DOCK_TARGET	T21	-
EXACT_MASS	436.29774513999996	Da
FORMULA	C29H40O3	-
HBA	3	-
HBD	2	-
LOGP	5.427400000000007	-
MOL_WEIGHT	436.63600000000025	g/mol
QED_SCORE	0.6081481127460734	-
ROTATABLE_BONDS	2	-
TPSA	49.69	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T14	T14	dockmulti_91311c650f2e_T14	8 native pose available	3.300572266910626	-22.5438	10	0.67	-	Best pose
T21	T21	dockmulti_91311c650f2e_T21	8 native pose available	3.7470683662594935	-17.1455	6	0.43	-	Best pose

T14 — T14 8 poses · report dockmulti_91311c650f2e_T14

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
944	3.300572266910626	-0.631723	-22.5438	4	18	10	0.67	0.00	0.00	0.20	-	no	geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 19.9	Open pose
945	3.3319480746666614	-0.526693	-19.2518	2	15	10	0.67	0.00	0.00	0.00	-	no	geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 17.7	Open pose
943	3.6704029048753744	-0.540509	-16.9628	5	15	9	0.60	0.00	0.00	0.00	-	no	geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 23.9	Open pose
941	53.319301849035256	-0.599873	-21.997	5	8	7	0.47	0.00	0.00	0.20	-	no	geometry warning; 9 clashes; 6 protein contact clashes	Open pose
940	53.32289017693138	-0.619347	-22.5643	5	18	12	0.80	0.00	0.00	0.20	-	no	geometry warning; 8 clashes; 7 protein contact clashes	Open pose
947	53.39410231158916	-0.568634	-19.1779	4	19	9	0.60	0.00	0.00	0.00	-	no	geometry warning; 10 clashes; 6 protein contact clashes	Open pose
942	56.94042320197408	-0.589279	-20.7436	4	17	9	0.60	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes	Open pose
946	57.160226723216034	-0.589104	-21.3979	4	17	8	0.53	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes	Open pose

T21 — T21 8 poses · report dockmulti_91311c650f2e_T21

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
952	3.7470683662594935	-0.439367	-17.1455	2	10	6	0.43	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 15.1	Open pose
948	4.507956967672635	-0.742515	-25.1384	6	16	13	0.93	0.25	0.33	0.50	-	no	geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 20.4	Open pose
951	5.29895895082057	-0.610031	-22.4165	5	16	13	0.93	0.25	0.33	0.50	-	no	geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 21.4	Open pose
954	54.810071365825074	-0.444428	-15.6634	3	13	10	0.71	0.17	0.22	0.25	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
949	55.212323454697824	-0.60328	-22.1796	3	16	14	1.00	0.17	0.22	0.25	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
955	55.29143599957718	-0.447518	-17.1581	6	15	11	0.79	0.33	0.33	0.38	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
953	55.619037961295525	-0.525022	-20.4869	4	16	13	0.93	0.08	0.11	0.12	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
950	55.65107836939508	-0.613051	-22.8623	4	16	14	1.00	0.17	0.22	0.25	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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TC94

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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