FAIRMol

OSA_Lib_238

ID 669

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: c1ccc([C@H]2C[C@@]3([NH+]4CCCC4)C[C@@H](NC[NH+]4CCCC4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C29H41N3+2 | MW: 431.66800000000006

LogP: 2.3796000000000017 | TPSA: 20.91

HBA/HBD: 1/3 | RotB: 6

InChIKey: QVJIOKGQFMBSOE-ZCCUTQAASA-P

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×2 Pyrrolidine ×2 Cyclohexane ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.788387-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.857818-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.746461-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.554137-
DOCK_PRIMARY_POSE_ID4984-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR180;A:THR83;A:TRP47;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(NC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-24.401000-
DOCK_SCORE_INTER-25.228400-
DOCK_SCORE_INTER_KCAL-6.025702-
DOCK_SCORE_INTER_NORM-0.788387-
DOCK_SCORE_INTRA0.827384-
DOCK_SCORE_INTRA_KCAL0.197617-
DOCK_SCORE_INTRA_NORM0.025856-
DOCK_SCORE_KCAL-5.828081-
DOCK_SCORE_NORM-0.762531-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC29H41N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP2.379600-
DOCK_SOURCE_MW431.668000-
DOCK_SOURCE_NAMEOSA_Lib_238-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA20.910000-
DOCK_STRAIN_DELTA33.728017-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
EXACT_MASS431.32895115218Da
FORMULAC29H41N3+2-
HBA1-
HBD3-
LOGP2.3796000000000017-
MOL_WEIGHT431.66800000000006g/mol
QED_SCORE0.6418138340968679-
ROTATABLE_BONDS6-
TPSA20.91A^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 8
native pose available
 5.857818074052099 -24.401 16 0.80 - Best pose
T03 — T03 8 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
1666 5.857818074052099 -0.788387 -24.401 2 19 16 0.80 0.29 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 33.7 Open pose
1669 6.111696162284338 -0.743191 -21.55 1 10 8 0.40 0.14 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 36.1 Open pose
1667 4.407746781727384 -0.703916 -20.8977 1 16 12 0.60 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein contact clashes; high strain Δ 27.6 Open pose
1672 55.39365353157332 -0.616323 -20.7173 0 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1671 57.67127153356393 -0.724995 -19.5408 2 11 10 0.50 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1670 58.67072341400821 -0.823263 -18.1677 2 19 16 0.80 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
1665 59.67371359637386 -0.70783 -20.6139 2 17 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
1668 62.045874802677446 -0.671958 -21.0571 1 18 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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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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