FAIRMol

OHD_Schistosoma_116

ID 3136

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

SMILES: O=C(O)C[NH2+]Cc1ccc([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: C25H34NO5+ | MW: 428.5490000000002

LogP: 3.319300000000002 | TPSA: 81.60000000000001

HBA/HBD: 4/2 | RotB: 5

InChIKey: PKCAOGKRQIZMCY-YYPVIXATSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Peroxide Clear highlight

Bio motif

H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Carboxylic acid Ether Peroxide

Ring system

Benzene Cyclohexane ×5 Adamantane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.088180-
DOCK_BASE_INTER_RANK-0.778555-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK2.491929-
DOCK_FINAL_RANK3.371336-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL3621-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610097-
DOCK_MAX_CLASH_OVERLAP0.610030-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.458425-
DOCK_PRE_RANK3.344221-
DOCK_PRIMARY_POSE_ID4783-
DOCK_PRIMARY_POSE_ID10877-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE285;A:ILE378;A:LEU332;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:VAL362-
DOCK_SCAFFOLDc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1-
DOCK_SCAFFOLDc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1-
DOCK_SCORE-31.392600-
DOCK_SCORE-20.787900-
DOCK_SCORE_INTER-33.733500-
DOCK_SCORE_INTER-24.135200-
DOCK_SCORE_INTER_KCAL-8.057112-
DOCK_SCORE_INTER_KCAL-5.764596-
DOCK_SCORE_INTER_NORM-1.088180-
DOCK_SCORE_INTER_NORM-0.778555-
DOCK_SCORE_INTRA2.340850-
DOCK_SCORE_INTRA3.347320-
DOCK_SCORE_INTRA_KCAL0.559103-
DOCK_SCORE_INTRA_KCAL0.799494-
DOCK_SCORE_INTRA_NORM0.075511-
DOCK_SCORE_INTRA_NORM0.107978-
DOCK_SCORE_KCAL-7.497997-
DOCK_SCORE_KCAL-4.965107-
DOCK_SCORE_NORM-1.012670-
DOCK_SCORE_NORM-0.670577-
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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H34NO5+-
DOCK_SOURCE_FORMULAC25H34NO5+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.319300-
DOCK_SOURCE_LOGP3.319300-
DOCK_SOURCE_MW428.549000-
DOCK_SOURCE_MW428.549000-
DOCK_SOURCE_NAMEOHD_Schistosoma_116-
DOCK_SOURCE_NAMEOHD_Schistosoma_116-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA81.600000-
DOCK_SOURCE_TPSA81.600000-
DOCK_STRAIN_DELTA25.789401-
DOCK_STRAIN_DELTA21.568827-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
DOCK_TARGETT17-
EXACT_MASS428.24314960809Da
FORMULAC25H34NO5+-
HBA4-
HBD2-
LOGP3.319300000000002-
MOL_WEIGHT428.5490000000002g/mol
QED_SCORE0.7034394498996193-
ROTATABLE_BONDS5-
TPSA81.60000000000001A^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
 2.4919291586606938 -31.3926 9 0.47 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.371336024032141 -20.7879 7 0.58 - 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
42 2.4919291586606938 -1.08818 -31.3926 4 14 9 0.47 0.33 0.40 0.40 - no geometry warning; 19 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 25.8 Open pose
T17 — T17 1 poses · report selection_import_t17
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
34 3.371336024032141 -0.778555 -20.7879 8 19 7 0.58 0.00 0.00 0.00 - no geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 21.6 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…