FAIRMol

OHD_TbNat_161

ID 517

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (2)
2D structure

SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1CCCO1)[C@@H]1Cc2ccccc2CN1

Formula: C26H30N4O3 | MW: 446.5510000000002

LogP: 2.2048999999999985 | TPSA: 95.25

HBA/HBD: 4/4 | RotB: 7

InChIKey: MOTHUJKQNSAOTL-OYDLWJJNSA-N

Recognized patterns

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

Bio motif

Peptide backbone ×2 Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 Nucleoside sugar H-bond acceptor N H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Metal chelator ×2 Retro-amide ×2

Functional group

Carbonyl ×2 Amide ×2 Secondary amine ×3 Ether

Ring system

Benzene ×2 Indole Pyrrole Isoindole Tetrahydrofuran
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.735904-
DOCK_BASE_INTER_RANK-0.703189-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.704461-
DOCK_FINAL_RANK5.714525-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.624607-
DOCK_MAX_CLASH_OVERLAP0.624598-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.262142-
DOCK_PRE_RANK5.238149-
DOCK_PRIMARY_POSE_ID3685-
DOCK_PRIMARY_POSE_ID31267-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:SER44;A:SER86;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCO1)C1Cc2ccccc2CN1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCO1)C1Cc2ccccc2CN1-
DOCK_SCORE-21.478400-
DOCK_SCORE-21.533400-
DOCK_SCORE_INTER-24.284800-
DOCK_SCORE_INTER-23.205200-
DOCK_SCORE_INTER_KCAL-5.800327-
DOCK_SCORE_INTER_KCAL-5.542469-
DOCK_SCORE_INTER_NORM-0.735904-
DOCK_SCORE_INTER_NORM-0.703189-
DOCK_SCORE_INTRA2.806430-
DOCK_SCORE_INTRA1.671790-
DOCK_SCORE_INTRA_KCAL0.670305-
DOCK_SCORE_INTRA_KCAL0.399300-
DOCK_SCORE_INTRA_NORM0.085043-
DOCK_SCORE_INTRA_NORM0.050660-
DOCK_SCORE_KCAL-5.130030-
DOCK_SCORE_KCAL-5.143166-
DOCK_SCORE_NORM-0.650861-
DOCK_SCORE_NORM-0.652528-
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_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC26H30N4O3-
DOCK_SOURCE_FORMULAC26H30N4O3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.204900-
DOCK_SOURCE_LOGP2.204900-
DOCK_SOURCE_MW446.551000-
DOCK_SOURCE_MW446.551000-
DOCK_SOURCE_NAMEOHD_TbNat_161-
DOCK_SOURCE_NAMEOHD_TbNat_161-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA95.250000-
DOCK_SOURCE_TPSA95.250000-
DOCK_STRAIN_DELTA19.371986-
DOCK_STRAIN_DELTA19.939601-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
EXACT_MASS446.23179082Da
FORMULAC26H30N4O3-
HBA4-
HBD4-
LOGP2.2048999999999985-
MOL_WEIGHT446.5510000000002g/mol
QED_SCORE0.4475779628737341-
ROTATABLE_BONDS7-
TPSA95.25A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T03 T03 dockmulti_91311c650f2e_T03 1
native pose available
 3.704460794578493 -21.4784 17 0.85 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 1
native pose available
 5.7145253983103315 -21.5334 10 0.77 - Best pose
T03 — T03 1 poses · report dockmulti_91311c650f2e_T03
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
367 3.704460794578493 -0.735904 -21.4784 1 20 17 0.85 0.00 0.00 0.00 - no geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 19.4 Open pose
T15 — T15 1 poses · report dockmulti_91311c650f2e_T15
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
425 5.7145253983103315 -0.703189 -21.5334 4 14 10 0.77 - - - - no geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 19.9 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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