Ligand profile
CHEMBL501792
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
7.95
~11.2 nM
Mol. weight
3471.04 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL501792- UniProt (similar protein)
P06881- pchembl
- 7.950 (~11.2 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3471.04 Da
LogP (Crippen)
-12.04
H-bond donors
48
H-bond acceptors
44
TPSA
1352.37 Ų
Rotatable bonds
107
Aromatic rings
6 / 8
Heavy atoms
247
Fraction sp³ C
0.59
Formula
C₁₆₁H₂₄₉N₄₅O₄₁
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1352.4
- −1 ≤ LogP ≤ 5 -12.04
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3471.0
- LogP ≤ 5 -12.04
- H-bond donors ≤ 5 48
- H-bond acceptors ≤ 10 44
Veber's rules
Fail
- Rotatable bonds ≤ 10 107
- TPSA ≤ 140 Ų 1352.4
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCNCC1)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCNCC1)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C161H249N45O41/c1-81(2)62-106(183-120(214)76-176-132(220)89(17)180-139(227)107(63-82(3)4)189-137(225)103(50-37-57-172-159(167)246)185-143(231)112(69-98-73-170-80-179-98)193-155(243)130(92(20)210)204-153(241)127(87(13)14)200-146(234)111(182-93(21)211)68-97-72-174-100-47-32-31-46-99(97)100)141(229)190-108(64-83(5)6)142(230)196-116(79-208)148(236)186-104(51-38-58-173-160(168)247)138(226)195-115(78-207)134(222)177-74-119(213)175-75-121(215)198-125(85(9)10)152(240)201-126(86(11)12)151(239)187-102(49-34-36-56-171-158(165)166)135(223)184-101(48-33-35-55-162)136(224)192-113(70-118(163)212)144(232)191-109(66-95-42-27-23-28-43-95)145(233)202-128(88(15)16)156(244)206-61-39-52-117(206)149(237)203-129(91(19)209)154(242)194-114(71-123(217)218)147(235)199-124(84(7)8)150(238)178-77-122(216)205-161(53-59-169-60-54-161)157(245)197-110(67-96-44-29-24-30-45-96)140(228)181-90(18)133(221)188-105(131(164)219)65-94-40-25-22-26-41-94/h22-32,40-47,72-73,80-92,101-117,124-130,169,174,207-210H,33-39,48-71,74-79,162H2,1-21H3,(H2,163,212)(H2,164,219)(H,170,179)(H,175,213)(H,176,220)(H,177,222)(H,178,238)(H,180,227)(H,181,228)(H,182,211)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,245)(H,198,215)(H,199,235)(H,200,234)(H,201,240)(H,202,233)(H,203,237)(H,204,241)(H,205,216)(H,217,218)(H4,165,166,171)(H3,167,172,246)(H3,168,173,247)/t89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,124-,125-,126-,127-,128-,129-,130-/m0/s1InChI=1S/C161H249N45O41/c1-81(2)62-106(183-120(214)76-176-132(220)89(17)180-139(227)107(63-82(3)4)189-137(225)103(50-37-57-172-159(167)246)185-143(231)112(69-98-73-170-80-179-98)193-155(243)130(92(20)210)204-153(241)127(87(13)14)200-146(234)111(182-93(21)211)68-97-72-174-100-47-32-31-46-99(97)100)141(229)190-108(64-83(5)6)142(230)196-116(79-208)148(236)186-104(51-38-58-173-160(168)247)138(226)195-115(78-207)134(222)177-74-119(213)175-75-121(215)198-125(85(9)10)152(240)201-126(86(11)12)151(239)187-102(49-34-36-56-171-158(165)166)135(223)184-101(48-33-35-55-162)136(224)192-113(70-118(163)212)144(232)191-109(66-95-42-27-23-28-43-95)145(233)202-128(88(15)16)156(244)206-61-39-52-117(206)149(237)203-129(91(19)209)154(242)194-114(71-123(217)218)147(235)199-124(84(7)8)150(238)178-77-122(216)205-161(53-59-169-60-54-161)157(245)197-110(67-96-44-29-24-30-45-96)140(228)181-90(18)133(221)188-105(131(164)219)65-94-40-25-22-26-41-94/h22-32,40-47,72-73,80-92,101-117,124-130,169,174,207-210H,33-39,48-71,74-79,162H2,1-21H3,(H2,163,212)(H2,164,219)(H,170,179)(H,175,213)(H,176,220)(H,177,222)(H,178,238)(H,180,227)(H,181,228)(H,182,211)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,245)(H,198,215)(H,199,235)(H,200,234)(H,201,240)(H,202,233)(H,203,237)(H,204,241)(H,205,216)(H,217,218)(H4,165,166,171)(H3,167,172,246)(H3,168,173,247)/t89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,124-,125-,126-,127-,128-,129-,130-/m0/s1
InChIKey
WSTAIVBXUZEMRO-BMASZNFDSA-NWSTAIVBXUZEMRO-BMASZNFDSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL501792 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL501792”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)