FAIRMol

OSA_Lib_8

ID 291

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: c1ccc(CCN2CC[C@]3([NH+]4CCCCC4)C[C@@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)cc1

Formula: C33H41N2+ | MW: 465.7050000000004

LogP: 5.472400000000006 | TPSA: 7.680000000000001

HBA/HBD: 1/1 | RotB: 6

InChIKey: JGKWIPJMQHYKTO-YRCZKMHPSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×3 Piperidine Cyclohexane Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.716005-
DOCK_BASE_INTER_RANK-0.756988-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.410313-
DOCK_FINAL_RANK4.842418-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620046-
DOCK_MAX_CLASH_OVERLAP0.620005-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK4.961350-
DOCK_PRE_RANK4.213123-
DOCK_PRIMARY_POSE_ID827-
DOCK_PRIMARY_POSE_ID4001-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_SCAFFOLDc1ccc(CCN2CCC3([NH+]4CCCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(CCN2CCC3([NH+]4CCCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-22.221900-
DOCK_SCORE-24.439300-
DOCK_SCORE_INTER-25.060200-
DOCK_SCORE_INTER-26.494600-
DOCK_SCORE_INTER_KCAL-5.985529-
DOCK_SCORE_INTER_KCAL-6.328129-
DOCK_SCORE_INTER_NORM-0.716005-
DOCK_SCORE_INTER_NORM-0.756988-
DOCK_SCORE_INTRA2.838280-
DOCK_SCORE_INTRA2.055240-
DOCK_SCORE_INTRA_KCAL0.677912-
DOCK_SCORE_INTRA_KCAL0.490886-
DOCK_SCORE_INTRA_NORM0.081094-
DOCK_SCORE_INTRA_NORM0.058721-
DOCK_SCORE_KCAL-5.307612-
DOCK_SCORE_KCAL-5.837229-
DOCK_SCORE_NORM-0.634911-
DOCK_SCORE_NORM-0.698267-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC33H41N2+-
DOCK_SOURCE_FORMULAC33H41N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP5.472400-
DOCK_SOURCE_LOGP5.472400-
DOCK_SOURCE_MW465.705000-
DOCK_SOURCE_MW465.705000-
DOCK_SOURCE_NAMEOSA_Lib_8-
DOCK_SOURCE_NAMEOSA_Lib_8-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA7.680000-
DOCK_SOURCE_TPSA7.680000-
DOCK_STRAIN_DELTA19.482712-
DOCK_STRAIN_DELTA22.488256-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
EXACT_MASS465.32642573209Da
FORMULAC33H41N2+-
HBA1-
HBD1-
LOGP5.472400000000006-
MOL_WEIGHT465.7050000000004g/mol
QED_SCORE0.5070406883024065-
ROTATABLE_BONDS6-
TPSA7.680000000000001A^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 12
native pose available
 4.842418202521232 -24.4393 14 0.70 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 5.410312783800123 -22.2219 17 0.81 - Best pose
T03 — T03 12 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
683 4.842418202521232 -0.756988 -24.4393 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 22.5 Open pose
690 4.853805582179802 -0.691825 -23.2866 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 19.4 Open pose
681 4.879981865273341 -0.663369 -20.4753 1 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; moderate strain Δ 18.8 Open pose
688 5.137296951984262 -0.706686 -24.2518 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes; moderate strain Δ 19.6 Open pose
684 5.415057016014122 -0.689366 -22.5798 0 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 29.2 Open pose
692 5.467582340979076 -0.697546 -19.9074 0 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 28.1 Open pose
687 54.97962212259708 -0.654928 -18.9748 0 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
689 54.99173757821467 -0.711376 -19.9625 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
691 55.1518658285479 -0.670342 -25.5927 0 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
682 55.567967777952724 -0.666001 -22.4804 0 20 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
686 56.87579612573545 -0.592238 -19.1957 0 18 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
685 57.086440873619665 -0.645772 -21.0833 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
T02 — T02 12 poses · report dockmulti_91311c650f2e_T02
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
827 5.410312783800123 -0.716005 -22.2219 0 21 17 0.81 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; moderate strain Δ 19.5 Open pose
826 5.511849774471397 -0.709604 -22.1325 0 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 21.0 Open pose
836 5.935127283244742 -0.667288 -22.6668 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 21.0 Open pose
833 5.948959576238479 -0.545547 -17.4763 0 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 21 clashes; 6 protein contact clashes; high strain Δ 22.0 Open pose
828 6.891426663345081 -0.746045 -24.4144 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 22.7 Open pose
835 7.587741269329144 -0.671158 -20.4591 0 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 22.4 Open pose
829 57.10218441643644 -0.511614 -16.3254 0 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
832 57.5691230950428 -0.644615 -21.8265 0 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
831 57.98564369947482 -0.648231 -20.2593 0 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
834 59.45936203065946 -0.58367 -14.7814 0 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
825 60.08855744603995 -0.5052 -10.9512 0 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
830 60.222338429435666 -0.544722 -14.4467 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

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

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.