FAIRMol

TC268

ID 749

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

SMILES: C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=S)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@@]21O[C@@H]1CO

Formula: C50H58N4O12S | MW: 939.0969999999999

LogP: 5.537700000000007 | TPSA: 222.18999999999994

HBA/HBD: 14/7 | RotB: 14

InChIKey: ZHFQABUWALTHPH-HVWKAIRASA-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

Resorcinol ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O ×8 H-bond donor ×7 Gatekeeper aromatic ×3 Ionizable base ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Amide Ester Secondary amine ×3 Alcohol ×2 Phenol ×2 Lactone Epoxide Aryl ether Imine Ether ×5 Thioamide ×2 Alkene

Ring system

Benzene ×3 Cyclohexane ×2 Xanthene Oxirane Cyclopentane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.403028-
DOCK_BASE_INTER_RANK-0.230019-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK9.859658-
DOCK_FINAL_RANK7.924960-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU2161-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3821-
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:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.623214-
DOCK_MAX_CLASH_OVERLAP0.623312-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK6.280246-
DOCK_PRE_RANK5.443899-
DOCK_PRIMARY_POSE_ID5351-
DOCK_PRIMARY_POSE_ID28987-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:GLU216;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:THR54;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ARG342;A:ASP243;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:LEU350;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR241-
DOCK_SCAFFOLDO=C(CON=C1C=C2CCCCC2C2CCC3C(CCC34CO4)C12)NCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccccc2Oc2ccccc21-
DOCK_SCAFFOLDO=C(CON=C1C=C2CCCCC2C2CCC3C(CCC34CO4)C12)NCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccccc2Oc2ccccc21-
DOCK_SCORE-4.909920-
DOCK_SCORE-10.620500-
DOCK_SCORE_INTER-27.002900-
DOCK_SCORE_INTER-15.411200-
DOCK_SCORE_INTER_KCAL-6.449535-
DOCK_SCORE_INTER_KCAL-3.680903-
DOCK_SCORE_INTER_NORM-0.403028-
DOCK_SCORE_INTER_NORM-0.230019-
DOCK_SCORE_INTRA22.092900-
DOCK_SCORE_INTRA4.790770-
DOCK_SCORE_INTRA_KCAL5.276801-
DOCK_SCORE_INTRA_KCAL1.144256-
DOCK_SCORE_INTRA_NORM0.329745-
DOCK_SCORE_INTRA_NORM0.071504-
DOCK_SCORE_KCAL-1.172715-
DOCK_SCORE_KCAL-2.536664-
DOCK_SCORE_NORM-0.073283-
DOCK_SCORE_NORM-0.158515-
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_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC50H58N4O12S-
DOCK_SOURCE_FORMULAC50H58N4O12S-
DOCK_SOURCE_HBA14.000000-
DOCK_SOURCE_HBA14.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HEAVY_ATOMS67.000000-
DOCK_SOURCE_HEAVY_ATOMS67.000000-
DOCK_SOURCE_LOGP5.537700-
DOCK_SOURCE_LOGP5.537700-
DOCK_SOURCE_MW939.097000-
DOCK_SOURCE_MW939.097000-
DOCK_SOURCE_NAMETC268-
DOCK_SOURCE_NAMETC268-
DOCK_SOURCE_RINGS10.000000-
DOCK_SOURCE_RINGS10.000000-
DOCK_SOURCE_TPSA222.190000-
DOCK_SOURCE_TPSA222.190000-
DOCK_STRAIN_DELTA71.656869-
DOCK_STRAIN_DELTA53.351012-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT14-
EXACT_MASS938.3771942960002Da
FORMULAC50H58N4O12S-
HBA14-
HBD7-
LOGP5.537700000000007-
MOL_WEIGHT939.0969999999999g/mol
QED_SCORE0.034699556368029225-
ROTATABLE_BONDS14-
TPSA222.18999999999994A^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
T14 T14 dockmulti_91311c650f2e_T14 12
native pose available
 7.924960003015377 -10.6205 12 0.80 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 12
native pose available
 9.859658197352427 -4.90992 15 0.75 - Best pose
T14 — T14 12 poses · report dockmulti_91311c650f2e_T14
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
966 7.924960003015377 -0.230019 -10.6205 5 16 12 0.80 0.33 0.40 0.40 - no geometry warning; 22 clashes; 4 protein contact clashes; high strain Δ 53.4 Open pose
971 8.622410915467011 -0.262052 -14.6976 8 18 10 0.67 0.50 0.80 0.80 - no geometry warning; 21 clashes; 8 protein contact clashes; high strain Δ 51.0 Open pose
963 8.668732509650429 -0.262062 -19.966 11 16 11 0.73 0.33 0.60 0.60 - no geometry warning; 20 clashes; 7 protein contact clashes; high strain Δ 57.1 Open pose
973 9.829918695358124 -0.311862 -14.6976 8 15 11 0.73 0.50 0.60 0.60 - no geometry warning; 22 clashes; 7 protein contact clashes; high strain Δ 71.8 Open pose
964 10.408910837040514 -0.237622 -10.2971 7 20 13 0.87 0.17 0.40 0.60 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 59.5 Open pose
972 12.733866709987094 -0.219659 -8.63375 7 17 10 0.67 0.17 0.20 0.20 - yes excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 56.4 Open pose
968 58.1921685393656 -0.251457 -6.81459 7 18 12 0.80 0.00 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
967 58.3695528382883 -0.298086 -10.1592 7 21 15 1.00 0.00 0.40 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
969 58.76365490072506 -0.351447 -19.3528 11 22 13 0.87 0.33 0.60 0.80 - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
962 60.09819276727043 -0.248705 -24.6375 7 16 12 0.80 0.33 0.40 0.40 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
965 62.22827217570115 -0.341314 -18.1706 9 22 13 0.87 0.00 0.20 0.40 - yes excluded; geometry warning; 21 clashes; 4 protein clashes Open pose
970 63.08438541607137 -0.22874 -12.9469 7 19 11 0.73 0.33 0.40 0.40 - yes excluded; geometry warning; 22 clashes; 4 protein clashes Open 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
2033 9.859658197352427 -0.403028 -4.90992 6 21 15 0.75 0.29 0.40 0.40 - no geometry warning; 20 clashes; 7 protein contact clashes; high raw intra; high strain Δ 71.7 Open pose
2031 11.031232536328456 -0.495192 -21.8006 7 19 12 0.60 0.14 0.20 0.20 - no geometry warning; 20 clashes; 12 protein contact clashes; high strain Δ 76.1 Open pose
2040 10.267799486580678 -0.49344 -21.1745 2 25 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 56.7 Open pose
2036 10.480489535050769 -0.388256 -23.9808 4 20 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 61.6 Open pose
2037 13.398149860971646 -0.32272 -13.9885 7 19 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 24 clashes; 1 protein clash; high strain Δ 75.0 Open pose
2039 15.008648071697358 -0.387667 -18.7564 9 23 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 23 clashes; 3 protein clashes; high strain Δ 48.5 Open pose
2029 57.916787006582524 -0.34104 -18.6838 6 21 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
2030 58.04003634870706 -0.410412 -21.6919 6 23 18 0.90 0.29 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
2034 58.308985218766225 -0.395443 -12.0484 3 20 14 0.70 0.29 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
2035 59.2106178894737 -0.39712 -19.9826 5 18 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
2032 61.28527412652558 -0.43473 -20.7284 6 17 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 22 clashes; 1 protein clash Open pose
2038 63.95618221165056 -0.285993 -13.0253 5 16 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 4 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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