FAIRMol

OHD_Schistosoma_115

ID 3147

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (2)
2D structure

SMILES: O=C(O)CNC(=O)COc1ccc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1

Formula: C26H33NO7 | MW: 471.55000000000035

LogP: 3.7509000000000023 | TPSA: 103.32000000000002

HBA/HBD: 6/2 | RotB: 6

InChIKey: ZVGPCPLUBLNTGC-CGUJMVAGSA-N

Recognized patterns

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

Bio motif

α-Amino acid Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O ×6 H-bond donor ×2 Gatekeeper aromatic Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide Carboxylic acid Secondary amine Aryl ether Ether ×2 Peroxide

Ring system

Benzene Cyclohexane ×5 Adamantane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.548839-
DOCK_BASE_INTER_RANK-0.950022-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.947501-
DOCK_FINAL_RANK4.888106-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2111-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613927-
DOCK_MAX_CLASH_OVERLAP0.614021-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.897451-
DOCK_PRE_RANK4.836839-
DOCK_PRIMARY_POSE_ID4782-
DOCK_PRIMARY_POSE_ID12917-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1-
DOCK_SCAFFOLDc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1-
DOCK_SCORE-27.576800-
DOCK_SCORE-18.108400-
DOCK_SCORE_INTER-18.660500-
DOCK_SCORE_INTER-32.300800-
DOCK_SCORE_INTER_KCAL-7.714917-
DOCK_SCORE_INTER_KCAL-4.456986-
DOCK_SCORE_INTER_NORM-0.548839-
DOCK_SCORE_INTER_NORM-0.950022-
DOCK_SCORE_INTRA4.723960-
DOCK_SCORE_INTRA0.552115-
DOCK_SCORE_INTRA_KCAL0.131870-
DOCK_SCORE_INTRA_KCAL1.128299-
DOCK_SCORE_INTRA_NORM0.016239-
DOCK_SCORE_INTRA_NORM0.138940-
DOCK_SCORE_KCAL-6.586608-
DOCK_SCORE_KCAL-4.325119-
DOCK_SCORE_NORM-0.811082-
DOCK_SCORE_NORM-0.532600-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H33NO7-
DOCK_SOURCE_FORMULAC26H33NO7-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP3.750900-
DOCK_SOURCE_LOGP3.750900-
DOCK_SOURCE_MW471.550000-
DOCK_SOURCE_MW471.550000-
DOCK_SOURCE_NAMEOHD_Schistosoma_115-
DOCK_SOURCE_NAMEOHD_Schistosoma_115-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA103.320000-
DOCK_SOURCE_TPSA103.320000-
DOCK_STRAIN_DELTA35.391541-
DOCK_STRAIN_DELTA34.798227-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
DOCK_TARGETT08-
EXACT_MASS471.225702396Da
FORMULAC26H33NO7-
HBA6-
HBD2-
LOGP3.7509000000000023-
MOL_WEIGHT471.55000000000035g/mol
QED_SCORE0.6092239620511136-
ROTATABLE_BONDS6-
TPSA103.32000000000002A^2

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 selection_import_t08 1
native pose available
 2.947500643900827 -27.5768 10 0.53 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.8881063529996895 -18.1084 6 0.75 - Best pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
41 2.947500643900827 -0.950022 -27.5768 7 16 10 0.53 0.33 0.40 0.40 - no geometry warning; 21 clashes; 1 protein clash; high strain Δ 34.8 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
38 4.8881063529996895 -0.548839 -18.1084 6 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 21 clashes; 2 protein clashes; high strain Δ 35.4 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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