FAIRMol

OSA_Lib_173

ID 2832

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: C[NH+](C)[C@]12CC[NH2+][C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C22H30N2+2 | MW: 322.4960000000001

LogP: 1.5668000000000017 | TPSA: 21.05

HBA/HBD: -/2 | RotB: 3

InChIKey: FPNYLRPWPLDJPE-GXRSIYKFSA-P

Recognized patterns

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

Bio motif

H-bond donor ×2 Gatekeeper aromatic ×2

Ring system

Benzene ×2 Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.884421-
DOCK_BASE_INTER_RANK-0.885335-
DOCK_BASE_INTER_RANK-0.894319-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.063198-
DOCK_FINAL_RANK3.118539-
DOCK_FINAL_RANK3.366333-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613960-
DOCK_MAX_CLASH_OVERLAP0.613998-
DOCK_MAX_CLASH_OVERLAP0.613953-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.036746-
DOCK_PRE_RANK3.095239-
DOCK_PRE_RANK3.341759-
DOCK_PRIMARY_POSE_ID37113-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.130100-
DOCK_SCORE-21.042000-
DOCK_SCORE-21.203500-
DOCK_SCORE_INTER-21.226100-
DOCK_SCORE_INTER-21.248100-
DOCK_SCORE_INTER-21.463600-
DOCK_SCORE_INTER_KCAL-5.069769-
DOCK_SCORE_INTER_KCAL-5.075024-
DOCK_SCORE_INTER_KCAL-5.126495-
DOCK_SCORE_INTER_NORM-0.884421-
DOCK_SCORE_INTER_NORM-0.885335-
DOCK_SCORE_INTER_NORM-0.894319-
DOCK_SCORE_INTRA0.096049-
DOCK_SCORE_INTRA0.206069-
DOCK_SCORE_INTRA0.260185-
DOCK_SCORE_INTRA_KCAL0.022941-
DOCK_SCORE_INTRA_KCAL0.049219-
DOCK_SCORE_INTRA_KCAL0.062144-
DOCK_SCORE_INTRA_NORM0.004002-
DOCK_SCORE_INTRA_NORM0.008586-
DOCK_SCORE_INTRA_NORM0.010841-
DOCK_SCORE_KCAL-5.046840-
DOCK_SCORE_KCAL-5.025798-
DOCK_SCORE_KCAL-5.064371-
DOCK_SCORE_NORM-0.880419-
DOCK_SCORE_NORM-0.876749-
DOCK_SCORE_NORM-0.883478-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC22H30N2+2-
DOCK_SOURCE_FORMULAC22H30N2+2-
DOCK_SOURCE_FORMULAC22H30N2+2-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.566800-
DOCK_SOURCE_LOGP1.566800-
DOCK_SOURCE_LOGP1.566800-
DOCK_SOURCE_MW322.496000-
DOCK_SOURCE_MW322.496000-
DOCK_SOURCE_MW322.496000-
DOCK_SOURCE_NAMEOSA_Lib_173-
DOCK_SOURCE_NAMEOSA_Lib_210-
DOCK_SOURCE_NAMEOSA_Lib_290-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA21.050000-
DOCK_SOURCE_TPSA21.050000-
DOCK_SOURCE_TPSA21.050000-
DOCK_STRAIN_DELTA12.440877-
DOCK_STRAIN_DELTA12.388347-
DOCK_STRAIN_DELTA12.409566-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT16-
DOCK_TARGETT16-
DOCK_TARGETT16-
EXACT_MASS322.23980180018Da
FORMULAC22H30N2+2-
HBA0-
HBD2-
LOGP1.5668000000000017-
MOL_WEIGHT322.4960000000001g/mol
QED_SCORE0.8559296621252893-
ROTATABLE_BONDS3-
TPSA21.05A^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
T16 T16 dockmulti_91311c650f2e_T16 12
native pose available
 3.0631981475681385 -21.1301 8 0.67 - Best pose
T16 — T16 12 poses · report dockmulti_91311c650f2e_T16
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
1632 3.0631981475681385 -0.884421 -21.1301 2 12 8 0.67 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.4 Open pose
1908 3.1185393683528613 -0.885335 -21.042 2 12 8 0.67 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.4 Open pose
2472 3.36633297392692 -0.894319 -21.2035 2 12 8 0.67 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 12.4 Open pose
1633 54.50740982949023 -0.938441 -14.8908 3 12 7 0.58 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; moderate strain Δ 17.7 Open pose
1911 53.44580153870508 -0.793059 -17.998 2 13 8 0.67 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 15.6 Open pose
1635 54.51484193879546 -0.855426 -20.5944 2 12 6 0.50 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 15.0 Open pose
2474 55.02464500431678 -0.790072 -19.1323 2 11 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 13.6 Open pose
1910 55.04400979795965 -0.788268 -19.0807 2 11 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 13.6 Open pose
1909 55.24680606199076 -0.847822 -19.463 2 14 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1634 55.36561190024774 -0.79125 -19.2672 2 11 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2475 55.37341243779082 -0.85451 -20.5324 2 12 6 0.50 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 15.0 Open pose
2473 55.862780632674344 -0.852588 -19.4418 2 13 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash 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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